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78 results on '"Michel, Carine"'

1. Importance of water in selective alcohol oxidation catalyzed by gold and platinum

Author

Gu, Qingyi, Michel, Carine, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), Bourse CSC, École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Michel, Carine

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

National audience

Published
2018

2. Au-Cu bimetallic catalysts for the selective oxidation of fatty alcohol ethoxylates to alkyl ether carboxylic acids

Author

Gu, Qingyi, Michel, Carine, Michel, Carine, Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Bourse CSC, Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2018

3. Understanding the stability of γ-Alumina in aqueous medium for biomass conversion

Author

Michel, Carine, Réocreux, Romain, Sautet, Philippe, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), Michel, Carine, École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.MATE] Chemical Sciences/Material chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, [CHIM.MATE]Chemical Sciences/Material chemistry, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2017

4. Solvation of noble metals surfaces in water by a local-suface/water forcefield

Author

Clabaut, Paul, Michel, Carine, Steinmann, Stephan N., Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), Steinmann, Stephan N., École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2019

5. Decomposition mechanism of lignin models on Pt(111) combining single crystal experiments and first principle calculations

Author

Michel, Carine, Réocreux, Romain, Sautet, Philippe, Ould Hamou, Cherif Aghiles, Giorgi, Javier B., Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), University of Ottawa [Ottawa], LIA Funcat, École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Michel, Carine

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2017

6. Molecular oxygen activation catalyzed by gold: unraveling the role of base

Author

Gu, Qingyi, Michel, Carine, Michel, Carine, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), Bourse CSC, École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2017

7. Modeling reactivity at the solid/liquid interface: are we there yet?

Author

Michel, Carine, Michel, Carine, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and DCP

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience; To describe reactions occurring at the solid/water interface is currently one of the major challenges in modeling in Heterogeneous Catalysis in particular in the context of Green Chemistry and biomass valorization where water is a natural solvent. Modeling such an interface requires a proper depiction of the water solvent together with an adequate description of the surface state. Several approaches are available nowadays in the literature, from continuum models to a full explicit description of the liquid water.[1]We have recently shown that continuum models are key to a proper description of reactions occurring at the electrochemical interface on the formic acid oxidation into CO2.[2] They also open the door to a proper inclusion of the effect of co-adsorbed anions in thermal heterogeneous catalysis.[3] In both cases, charges are involved and the electrostatic contribution in the major one. When H-bonding between the liquid water and the reactant or intermediate is crucial, continuum models are not sufficient and an explicit inclusion of water molecule is a necessity. As a first step, micro-solvation can be an effective approach that allowed us to interpret solvent effect in the conversion of levulinic acid into γ-valerolactone.[4] Moving to a full description of reactivity the water/metal interface is still beyond a full complete DFT approach provided the minimal size of the periodic cell that is necessary and the minimal sampling required. Nevertheless, being less demanding, inspecting transformations occurring at oxide/water interface is now reachable, as illustrated by our recent work on the stability of γ-alumina in water.[5]REFERENCES[1].M. Saleheen, A. Heyden, ACS Catal. 2018, 8,. 2188-2194 [2].S. N. Steinmann, C. Michel, R. Schwiedernoch, J.-S. Filhol, P. Sautet, Chemphyschem, 2015, 16, 2307-2311[3].P. Wang, S. N. Steinmann, G. Fu, C. Michel, and P. Sautet, ACS Catalysis, 2017, 7, 1955–1959[4].C. Michel, J. Zaffran, A. M. Ruppert, J. Matras-Michalska, M. Jedrzejczyk, J. Grams, P. Sautet, Chem. Comm. 2014, 50, 12450–12453 [5].R. Réocreux, “Biomass derivatives in heterogeneous catalysis: adsorption, reactivity and support from first principles”, PhD thesis, (2017)

Published
2017

8. Modelling heterogeneous photocatalysts for water splitting: What can we ask from quantum chemistry?

Author

Le Bahers, Tangui, Antton, Curutchet, Garcia-Esparza, Angel T., Melissen, Sigismund Teunis Alexander George, Steinmann, Stephan N., Michel, Carine, Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), and Le Bahers, Tangui

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2018

9. Developping an efficient approach for the computation of solvation free energy at the metal/liquid interface

Author

Clabaut, Paul, Schweitzer, Benjamin, Michel, Carine, Steinmann, Stephan N., Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), ANR-14-CE06-0030,MuSiC,Simulations multi-échelles de catalyseurs bifontionnels(2014), Steinmann, Stephan N., Appel à projets générique - Simulations multi-échelles de catalyseurs bifontionnels - - MuSiC2014 - ANR-14-CE06-0030 - Appel à projets générique - VALID, École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2018

10. A Force Field for Water Over Pt(111): Development, Assessment And Comparison

Author

Steinmann, Stephan N., Michel, Carine, Fleurat-Lessard, Paul, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] (ICMUB), Centre National de la Recherche Scientifique (CNRS)-Université de Bourgogne (UB)-Institut de Chimie du CNRS (INC), ANR-14-CE06-0030,MuSiC,Simulations multi-échelles de catalyseurs bifontionnels(2014), Steinmann, Stephan N., Appel à projets générique - Simulations multi-échelles de catalyseurs bifontionnels - - MuSiC2014 - ANR-14-CE06-0030 - Appel à projets générique - VALID, École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Université de Bourgogne (UB)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2018

11. Front cover - Supported gold–nickel nano-alloy as a highly efficient catalyst in levulinic acid hydrogenation with formic acid as an internal hydrogen source

Author

Keller, Nicolas, Michel, Carine, Ruppert, Agnieszka M., Sautet, Philippe, Brzezińska, Magdalena, Sneka-Płatek, Olga, Kazmierczak, K., Jędrzejczyk, Marcin, Laboratoire des Matériaux, Surfaces et Procédés pour la Catalyse (LMSPC), Institut de chimie et procédés pour l'énergie, l'environnement et la santé (ICPEES), Université de Strasbourg (UNISTRA)-Matériaux et nanosciences d'Alsace (FMNGE), Institut de Chimie du CNRS (INC)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Matériaux et nanosciences d'Alsace (FMNGE), Institut de Chimie du CNRS (INC)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), Łódź University of Technology, University of California [Los Angeles] (UCLA), University of California, IRCELYON-C'Durable (CDURABLE), Institut de recherches sur la catalyse et l'environnement de Lyon (IRCELYON), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université de Strasbourg (UNISTRA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Matériaux et Nanosciences Grand-Est (MNGE), Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Matériaux et Nanosciences Grand-Est (MNGE), Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), and University of California (UC)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM]Chemical Sciences, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2018

12. Modelling heterogeneous photocatalyst for water splitting: What can we ask from quantum chemistry?

Author

Le Bahers, Tangui, Antton, Curutchet, Steinmann, Stephan N., Michel, Carine, Garcia-Esparza, Angel T., Le Bahers, Tangui, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2018

13. Group additivity for adsorbed polyols at a Pt (111) surface under aqueous conditions: DFT precision on a spreadsheet

Author

Schweitzer, Benjamin, Steinmann, Stephan N., Michel, Carine, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), ANR-14-CE06-0030,MuSiC,Simulations multi-échelles de catalyseurs bifontionnels(2014), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Steinmann, Stephan N., and Appel à projets générique - Simulations multi-échelles de catalyseurs bifontionnels - - MuSiC2014 - ANR-14-CE06-0030 - Appel à projets générique - VALID

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2017

14. Control of the anisotropic shape of cobalt nanorods in the liquid phase - From experiment to theory… and back

Author

Michel, Carine, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), Michel, Carine, École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[CHIM.INOR] Chemical Sciences/Inorganic chemistry, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.MATE] Chemical Sciences/Material chemistry, [CHIM.MATE]Chemical Sciences/Material chemistry, [CHIM.INOR]Chemical Sciences/Inorganic chemistry, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2016

15. H-transfer processes: Why the chemical environment DOES matter

Author

Dumon, Alexandre S., Michel, Carine, Sautet, Philippe, Pera-Titus, Marc, Ruppert, Agnieszka M., Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), Eco-Efficient Products &Processes Laboratory (E2PL2), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-RHODIA, Łódź University of Technology, École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Eco-Efficient Products & Processes Laboratory (E2P2L), RHODIA-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Michel, Carine

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2016

16. Searching for Promising Catalysts in Alcohols Aminations by Using Scaling, BEP Relations and Micro-kinetics modeling

Author

Michel, Carine, Tao, Wang, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), ANR-13-CDII-0004,SHAPes,Nouveaux procédés d'amination sélective pour la synthèse de monomères biosourcés(2013), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Michel, Carine, and Chimie Durable – Industries, Innovation - Nouveaux procédés d'amination sélective pour la synthèse de monomères biosourcés - - SHAPes2013 - ANR-13-CDII-0004 - CD2I - VALID

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2016

17. Surface Nitridation Mechanism of Ni Catalyst in Alcohols Aminations

Author

Tao, Wang, Michel, Carine, Pera-Titus, Marc, Sautet, Philippe, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), Eco-Efficient Products &Processes Laboratory (E2PL2), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-RHODIA, ANR-13-CDII-0004,SHAPes,Nouveaux procédés d'amination sélective pour la synthèse de monomères biosourcés(2013), Michel, Carine, Chimie Durable – Industries, Innovation - Nouveaux procédés d'amination sélective pour la synthèse de monomères biosourcés - - SHAPes2013 - ANR-13-CDII-0004 - CD2I - VALID, École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Eco-Efficient Products & Processes Laboratory (E2P2L), and RHODIA-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2016

18. Anisole on Pt(111): DFT & UHV for a better picture of lignin decomposition

Author

Réocreux, Romain, Ould Hamou, Cherif Aghiles, Giorgi, Javier B., Michel, Carine, Sautet, Philippe, Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), University of Ottawa [Ottawa], LIA Funcat, Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), and Michel, Carine

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2016

19. An Efficient Theoretical Tool for Screening Promising Heterogeneous Catalysts in Alcohols Selective Aminations

Author

Tao, Wang, Dumon, Alexandre S., Michel, Carine, Pera-Titus, Marc, Sautet, Philippe, Michel, Carine, Chimie Durable – Industries, Innovation - Nouveaux procédés d'amination sélective pour la synthèse de monomères biosourcés - - SHAPes2013 - ANR-13-CDII-0004 - CD2I - VALID, Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Eco-Efficient Products & Processes Laboratory (E2P2L), RHODIA-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), ANR-13-CDII-0004,SHAPes,Nouveaux procédés d'amination sélective pour la synthèse de monomères biosourcés(2013), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), Eco-Efficient Products &Processes Laboratory (E2PL2), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-RHODIA

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2016

20. Anisole decomposition in UHV conditions. When DFT and experiments play ping-pong on a Pt(111) surface

Author

Réocreux, Romain, Ould Hamou, Cherif Aghiles, Giorgi, Javier B., Michel, Carine, Sautet, Philippe, Michel, Carine, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), University of Ottawa [Ottawa], LIA Funcat, École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2016

21. Molecular simulation for a better understanding of the clean-up process of soot with detergent molecules

Author

Gebremedhn Azene, Elias, Steinmann, Stephan N., Michel, Carine, Loehle, Sophie, Mazarin, Michael, Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), TOTAL, Centre de recherche de Solaize (CReS), Steinmann, Stephan N., Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2017

22. Alumina in hot water: stable or not stable? That is the question!

Author

Réocreux, Romain, Sautet, Philippe, Michel, Carine, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), University of California [Los Angeles] (UCLA), University of California, École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and University of California (UC)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2017

23. Decomposition Mechanism of Lignin Models on Pt(111): Insights fromSingle Crystal Experiments and First Principle Calculations

Author

Réocreux, Romain, Michel, Carine, Ould Hamou, Cherif Aghiles, Giorgi, Javier B., Sautet, Philippe, Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), University of Ottawa [Ottawa], University of California [Los Angeles] (UCLA), University of California (UC), LIA Funcat, Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), and University of California

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2017

24. Alcohols selective aminations: A DFT based micro-kinetics modelling strategy for screening the promising heterogeneous catalysts

Author

Tao, Wang, Michel, Carine, Sabbe, Maarten, Pera-Titus, Marc, Sautet, Philippe, Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Universiteit Gent = Ghent University (UGENT), Eco-Efficient Products & Processes Laboratory (E2P2L), RHODIA-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), University of California [Los Angeles] (UCLA), University of California (UC), ANR-13-CDII-0004,SHAPes,Nouveaux procédés d'amination sélective pour la synthèse de monomères biosourcés(2013), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), Universiteit Gent = Ghent University [Belgium] (UGENT), Eco-Efficient Products &Processes Laboratory (E2PL2), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-RHODIA, and University of California

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2017

25. Group additivity for adsorbed polyols at a Pt (111) surface under aqueous conditions

Author

Schweitzer, Benjamin, Michel, Carine, Steinmann, Stephan N., Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), ANR-14-CE06-0030,MuSiC,Simulations multi-échelles de catalyseurs bifontionnels(2014), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), Steinmann, Stephan N., and Appel à projets générique - Simulations multi-échelles de catalyseurs bifontionnels - - MuSiC2014 - ANR-14-CE06-0030 - Appel à projets générique - VALID

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2017

26. When modelling bridges electro-catalysis and heterogeneous catalysis: The case of the formicacid decomposition

Author

Steinmann, Stephan N., Michel, Carine, Sautet, Philippe, Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), and Steinmann, Stephan N.

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2017

27. Group additivity for biomass derived polyols adbsorbed at a Pt(111) surface under aqueous conditions

Author

Schweitzer, Benjamin, Steinmann, Stephan N., Michel, Carine, Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), ANR-14-CE06-0030,MuSiC,Simulations multi-échelles de catalyseurs bifontionnels(2014), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2017

28. Modelling Formic Acid Decomposition: What are the Differences Between Electrocatalysis andPromoted Heterogeneous Catalysis?

Author

Steinmann, Stephan N., Michel, Carine, Sautet, Philippe, Steinmann, Stephan N., Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2017

29. DFT Study of Anisole Derivatives on Pt(111): Toward lignin decomposition ?

Author

Réocreux, Romain, Ould Hamou, Cherif Aghiles, Giorgi, Javier, Michel, Carine, Sautet, Philippe, Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), University of Ottawa [Ottawa], LIA Funcat, Michel, Carine, Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2015

30. Iron-Oxo Catalysts for CH Bond Cleavage : insights from modeling

Author

Michel, Carine, Andrikopoulos, Prokopis C., Sautet, Philippe, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), Rhodia, École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Michel, Carine

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2015

31. Theoretical studies of biomass derivatives transformation by metallic heterogeneous catalysts. A micro-solvation approach

Author

Michel, Carine, Zaffran, Jérémie, Delbecq, Françoise, Sautet, Philippe, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), ANR-10-CD2I-0011,GALAC,Synthèse d'acide acrylique à partir du glycérol via l'acide lactique(2010), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Michel, Carine, and Chimie Durable – Industries – Innovation - Synthèse d'acide acrylique à partir du glycérol via l'acide lactique - - GALAC2010 - ANR-10-CD2I-0011 - CD2I - VALID

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2015

32. Catalytic decomposition of a lignin model. A DFT study

Author

Réocreux, Romain, Ould Hamou, Cherif Aghiles, Giorgi, Javier, Michel, Carine, Sautet, Philippe, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), University of Ottawa [Ottawa], LIA Funcat, École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Michel, Carine

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2014

33. Towards Modelling Heterogeneous Electrocatalysis under Realistic Conditions

Author

Steinmann, Stephan N., Michel, Carine, Sautet, Philippe, Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), and Steinmann, Stephan N.

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

National audience

Published
2016

34. Simulations of reactivity at complex interfaces: catalytic conversion of biomass derived alcohols at platinum-water interface

Author

Schweitzer, Benjamin, Steinmann, Stephan N., Michel, Carine, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), ANR-14-CE06-0030,MuSiC,Simulations multi-échelles de catalyseurs bifontionnels(2014), Steinmann, Stephan N., Appel à projets générique - Simulations multi-échelles de catalyseurs bifontionnels - - MuSiC2014 - ANR-14-CE06-0030 - Appel à projets générique - VALID, École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2016

35. Quantum chemical modeling of alcohol oxidation in heterogeneous catalysts

Author

Gu, Qingyi, Michel, Carine, Sautet, Philippe, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), University of California [Los Angeles] (UCLA), University of California, Bourse CSC, École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and University of California (UC)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2016

36. Alcohols dehydrogenation at close-packed surface

Author

Michel, Carine, Zaffran, Jérémie, Auneau, Florian, Chibani, Siwar, Delbecq, Françoise, Sautet, Philippe, Michel, Carine, Chimie Durable – Industries – Innovation - Synthèse d'acide acrylique à partir du glycérol via l'acide lactique - - GALAC2010 - ANR-10-CD2I-0011 - CD2I - VALID, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), Institut de recherches sur la catalyse et l'environnement de Lyon (IRCELYON), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), ANR-10-CD2I-0011,GALAC,Synthèse d'acide acrylique à partir du glycérol via l'acide lactique(2010), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience; IntroductionThe necessary swap from petroleum feedstock to biomass feedstock triggers the development of new catalysts, in particular in the conversion of oxygenated products.[1] In this context, the dehydrogenation of alcohols is one of the central issues. In alkanes, the C-H bond scission is mainly catalyzed by supported metallic particles, the metal and the support being tailored depending on the desired products. For the C-H and O-H bond dissociation in alcohols, supported metallic particles are also used, but they have to be adapted to the presence of the aqueous phase, the alcohols being generally solubilized in water.[2-3] Consequently, a better understanding of such processes is required. Using periodic calculations in the DFT framework, we will focus on the role of H-bonded neighbors on the C-H and O-H bond scissions in water, ethanol and glycerol. Computational detailsThe metallic surfaces have been modeled by a slab made of four layers, separated by 5 layers-equivalent of vacuum. The two bottom layers are frozen in the ab initio bulk position. The supercell is a 3x3 cell. The calculations have been performed at the DFT level using the VASP code. Various XC energy functionals have been used. A tight convergence of the plane-wave expansion was obtained with a cutoff of 400 eV. The electron-ion interactions were described by the projector augmented wave method (PAW). A Monkhorst-Pack mesh of 3x3x1 K-points was used for the 2D Brillouin zone integration. Geometries have been converged until forces were less than 0.01eV. Transitions states have been characterized by the presence of a unique imaginary frequency. Results and discussionOH bond scission in water -- We have considered close-packed surfaces of Co, Rh, Ir and Ni, Pd, Pt. At a 2/9 ML coverage, water preferentially adsorbs as a dimer rather than as two monomers: a first water molecule is adsorbed at atop site, the second one is H-bonded as the H-bond acceptor, farther from the surface. This process is strongly synergetic: both the H-bond and the metal-O bond are shortened, and the energy gain is greater than the formation of a H-bond plus the weak interaction between the surface and the second water molecule. The synergy can be quantified around 0.25 eV per dimer. In this water dimer, the OH bond scission is facilitated compared with the isolated water for most of the considered metals (up to 30% decrease of the activation barrier) expect Pt. Those calculations have been performed using a GGA functional (PW91). For sake of comparison, the same analysis has been also performed using PBE but also PBE+D to take better into account the dispersion[4-5] and optB86, a functional recently proposed by Klimes et al.[6] based on the non-local Van der Walls density functional initially proposed by Dion et al.[7]OH and CH bond scission in alcohols -- Then, we have focused on the effect of an adsorbed water molecule on O-H and C-H scission in ethanol on Rh(111) and Pt(111). The situation is analogous to the water dimer, the ethanol replacing the physisorbed H-bonded water molecule. Here again, the OH scission is assisted on Rh,[8] not on Pt. In addition, the CH scission is inhibited (up to 30% increase of the activation barrier). Thus, the presence of the adsorbed water modifies strongly the reactivity of ethanol at a metallic surface: the OH scission becomes easier than the CH scission and rhodium becomes more active than platinum. At a lesser extent, the same effect can be pinpointed in polyols such as glycerol.[9]ConclusionsAccording to DFT calculations using various functionals, H-bonded neighbors are key players in the reactivity of oxygenated compounds at metallic surfaces. Their influence depends on the metal in consideration.AcknowledgementsCalculations were performed using the local HPC resources of PSMN and of GENCI (CINES/IDRIS), project x2010075609. The French ANR supports this project (GALAC).References [1] Corma, A., Iborra, S., Velty, A., Chemical Reviews, 107 (2007) 2411-2502[2] Chaminand, J., Djakovitch, L., Gallezot, P., Marion, P., Pinel, C., Rosier, C., Green Chemistry, 6 (2004) 359-361[3] Chheda, J. N., Huber, G. W. , Dumesic, J. A. Angewandte Chemie International Edition, 46 (2007) 7164-7183[4] Grimme, S., Journal of Computational Chemistry, 27 (2006) 1787-1799[5] Hujo, W., Grimme, S., Physical Chemistry Chemical Physics, 13 (2011) 13942-13950[6] Klimes, J., Bowler, D. R., Michaelides, A., Journal of Physics-condensed Matter, 22 (2010) 022201[7] Dion, M., Rydberg, H., Schröder, E., Langreth, D. C., Lundqvist, B. I. Physical Review Letters, 92, (2004) 246401[8] C. Michel, F. Auneau, F. Delbecq, Ph. Sautet, ACS Catalysis, 1, (2011) 1430[9] F. Auneau, C. Michel, F. Delbecq, C. Pinel, Ph. Sautet, Chemistry: A European Journal, on line (doi:10.1002/chem201101318)

Published
2014

37. Ligand effects for the synthesis of acrylates from ethylene and CO2 on Ni complexes: a theoretical study

Author

Guo, Wenping, Schwiedernoch, Renate, Michel, Carine, Pera-Titus, Marc, Wischert, Raphael, Sautet, Philippe, Michel, Carine, Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Solvay, Eco-Efficient Products & Processes Laboratory (E2P2L), RHODIA-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Dept Chem & Appl Biosci, Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), Eco-Efficient Products &Processes Laboratory (E2PL2), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-RHODIA

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2014

38. Ethanol Electrooxidation on Palladium Revisited using PM-IRRAS and DFT: Why is it difficultto break the C–C bond?

Author

Steinmann, Stephan N., Michel, Carine, Sautet, Philippe, Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), and Steinmann, Stephan N.

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2016

39. Simulations of reactivity at complex interfaces: catalytic conversion of biomass derived alcohols at Pt/H2O interface

Author

Schweitzer, Benjamin, Steinmann, Stephan N., Michel, Carine, Sautet, Philippe, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), ANR-14-CE06-0030,MuSiC,Simulations multi-échelles de catalyseurs bifontionnels(2014), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Steinmann, Stephan N., and Appel à projets générique - Simulations multi-échelles de catalyseurs bifontionnels - - MuSiC2014 - ANR-14-CE06-0030 - Appel à projets générique - VALID

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2016

40. Mechanistic Study of the Electro-Carboxylation of Alkenes

Author

Steinmann, Stephan N., Michel, Carine, Sautet, Philippe, Steinmann, Stephan N., Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2016

41. Density functional theory on molecular oxygen activation catalyzed by gold: unraveling the role of base in alcohol oxidation

Author

Gu, Qingyi, Sautet, Philippe, Michel, Carine, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), University of California [Los Angeles] (UCLA), University of California, Bourse CSC, École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and University of California (UC)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2015

42. Density functional theory on ethanol oxidation catalyzed by gold: unraveling the role of base

Author

Gu, Qingyi, Michel, Carine, Sautet, Philippe, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), University of California [Los Angeles] (UCLA), University of California, Bourse CSC, École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and University of California (UC)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2015

43. Modélisation de la réaction électrocatalytique HCOOH/CO2: Quand les détails sont les clés

Author

Steinmann, Stephan N., Michel, Carine, Sautet, Philippe, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Steinmann, Stephan N.

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

National audience

Published
2015

44. Modelling heterogeneous electrocatalytic CO2 valorization

Author

Steinmann, Stephan N., Michel, Carine, Sautet, Philippe, Steinmann, Stephan N., Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2015

45. Modelling the HCOOH/CO2 Electrochemical Couple: When Details Are Key

Author

Steinmann, Stephan N., Michel, Carine, Sautet, Philippe, Steinmann, Stephan N., Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2015

46. Mechanistic insights for the catalytic transformation of glycerol

Author

Michel, Carine, Auneau, Florian, Zaffran, Jérémie, Delbecq, Françoise, Pinel, C., Sautet, Philippe, Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut de recherches sur la catalyse et l'environnement de Lyon (IRCELYON), Université Claude Bernard Lyon 1 (UCBL), ANR-10-CD2I-0011,GALAC,Synthèse d'acide acrylique à partir du glycérol via l'acide lactique(2010), Michel, Carine, Chimie Durable – Industries – Innovation - Synthèse d'acide acrylique à partir du glycérol via l'acide lactique - - GALAC2010 - ANR-10-CD2I-0011 - CD2I - VALID, Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), and Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2012

47. Free Energy ab Initio Metadynamics: A New Tool for the Theoretical Study of Organometallic Reactivity? Example of the C-C and C-H Reductive Eliminations from Platinum(IV) Complexes

Author

Michel, Carine, Laio, Alessandro, Fawzi, Mohamed, Krack, Matthias, Parrinello, Michele, Milet, Anne, Mohamed, F., Département de Chimie Moléculaire (DCM), Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA), Techniques of Informatics and Microelectronics for integrated systems Architecture (TIMA), Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université Joseph Fourier - Grenoble 1 (UJF), Techniques de l'Informatique et de la Microélectronique pour l'Architecture des systèmes intégrés (TIMA), and Université Joseph Fourier - Grenoble 1 (UJF)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS)

Subjects
[CHIM.ANAL]Chemical Sciences/Analytical chemistry, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2007

48. Understanding the influence of the composition of the Ag- Pd catalysts on the selective formic acid decomposition and subsequent levulinic acid hydrogenation

Author

Marcin Jędrzejczyk, Olga Sneka-Płatek, Carine Michel, Nicolas Keller, Philippe Sautet, Agnieszka M. Ruppert, Kamila Kaźmierczak, Łódź University of Technology, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), University of California [Los Angeles] (UCLA), University of California, Institut de chimie et procédés pour l'énergie, l'environnement et la santé (ICPEES), Université de Strasbourg (UNISTRA)-Matériaux et nanosciences d'Alsace (FMNGE), Institut de Chimie du CNRS (INC)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), University of California (UC), Université de Strasbourg (UNISTRA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Matériaux et Nanosciences Grand-Est (MNGE), Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS), Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)-Matériaux et nanosciences d'Alsace, Centre National de la Recherche Scientifique (CNRS)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Université de Strasbourg (UNISTRA), Michel, Carine, and École normale supérieure - Lyon (ENS Lyon)-Université Claude Bernard Lyon 1 (UCBL)

Subjects
formic acid, Formic acid, Energy Engineering and Power Technology, Context (language use), 02 engineering and technology, levulinic acid, 010402 general chemistry, 01 natural sciences, 7. Clean energy, Catalysis, Hydrolysis, chemistry.chemical_compound, Adsorption, Levulinic acid, hydrogen transfer, ComputingMilieux_MISCELLANEOUS, biomass, Renewable Energy, Sustainability and the Environment, Chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, 021001 nanoscience & nanotechnology, Condensed Matter Physics, Decomposition, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, Fuel Technology, Ag-Pd catalysts, DFT study, 0210 nano-technology, Selectivity, Nuclear chemistry
Abstract

International audience; Formic acid is obtained in equimolar amount with levulinic acid during the hydrolysis of cellulose and thus can be used as a sustainable hydrogen source in the direct levulinic acid hydrogenation towards gamma-valerolactone (biofuel additive). Ag-Pd catalysts prepared by various methods and containing different Ag:Pd ratio were investigated in this context. By combining activity tests, characterization of the main physicochemical properties of the catalysts and DFT study of formic acid decomposition, the key factors responsible for the activity of Ag-Pd catalysts in both the formic acid decomposition and the subsequent hydrogenation of levulinic acid were specified. Pd is shown to be active, but prone to poisoning by CO, while the CO poisoning remains limited on diluted Ag-Pd alloy with strong intermetallic interaction, where its adsorption is very weak thanks to the isolation of Pd atoms. Therefore, the catalyst containing 4%Ag-1%Pd/AlOOH showed the highest selectivity in formic acid decomposition as well as the highest activity in levulinic acid hydrogenation (34% conversion in 5 h at 190°C).

Published
2020

49. Surface Characterization of supported catalysts: the interplay between modelling and experiments

Author

D’Anna, Vincenza, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Michel, Carine

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2017

50. Structural study of the Ziegler-Natta catalyst

Author

D’Anna, Vincenza, Michel, Carine, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2017

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