1. Hydrogenation reactions and adsorption : From CO to methanol on a graphene surface
- Author
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Sabine Morisset, Dominique Teillet-Billy, Nathalie Rougeau, Institut des Sciences Moléculaires d'Orsay (ISMO), and Université Paris-Sud - Paris 11 (UP11)-Centre National de la Recherche Scientifique (CNRS)
- Subjects
Fraction (chemistry) ,7. Clean energy ,01 natural sciences ,law.invention ,chemistry.chemical_compound ,symbols.namesake ,Adsorption ,law ,Desorption ,0103 physical sciences ,[CHIM]Chemical Sciences ,Molecule ,Physical and Theoretical Chemistry ,010303 astronomy & astrophysics ,ComputingMilieux_MISCELLANEOUS ,Spectroscopy ,010304 chemical physics ,Chemistry ,Graphene ,Astronomy and Astrophysics ,[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry ,Space and Planetary Science ,symbols ,Physical chemistry ,Density functional theory ,Methanol ,van der Waals force ,[PHYS.ASTR]Physics [physics]/Astrophysics [astro-ph] - Abstract
Successive hydrogenation reactions of isolated CO molecules adsorbed on a bare graphene surface have been studied by density functional theory using a van der Waals functional. Three hydrogenation scenarios, leading to the formation of methanol via the intermediate species: HCO, H2CO, HCOH, H3CO and H2COH, have been considered. Hydrogenation and adsorption energies on the surface have been calculated for all the species. The fractions of molecules released in the gas phase after formation on the surface have been calculated with two different chemical desorption models. Our results show that the fraction of methanol molecules released in the gas phase is low (
- Published
- 2019
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