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22 results on '"Oteo, Uxue"'

7. Stable non-corrosive sulfonimide salt for 4-V-class lithium metal batteries

Author

Qiao, Lixin, Oteo, Uxue, Martinez-Ibañez, Maria, Santiago, Alexander, Cid, Rosalía, Sanchez-Diez, Eduardo, Lobato, Elias, Meabe, Leire, Armand, Michel, and Zhang, Heng

Abstract

Rechargeable lithium metal (Li0) batteries (RLMBs) are considered attractive for improving Li-ion batteries. Lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) has been extensively used as a conducting salt for RLMBs due to its advantageous stability and innocuity. However, LiTFSI-based electrolytes are corrosive towards aluminium (Al0) current collectors at low potentials (>3.8 V versus Li/Li+), thereby excluding their application in 4-V-class RLMBs. Herein, we report on a non-corrosive sulfonimide salt, lithium (difluoromethanesulfonyl)(trifluoromethanesulfonyl)imide (LiDFTFSI), that remarkably suppresses the anodic dissolution of the Al0current collector at high potentials (>4.2 V versus Li/Li+) and significantly improves the cycling performance of Li(Ni1/3Mn1/3Co1/3)O2(NMC111) cells. In addition, this sulfonimide salt results in the growth of an advantageous solid electrolyte interphase on the Li0electrode. The replacement of either LiTFSI or LiPF6with LiDFTFSI endows a Li0||NMC111 cell with superior cycling stability and capacity retention (87% at cycle 200), demonstrating the decisive role of the salt anion in dictating the electrochemical performance of RLMBs.

Published
2024
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11. Suppressed mobility of negative charges in polymer electrolytes with an ether-functionalized anion

Author

Zhang, Heng, Chen, Fangfang, Lakuntza, Oier, Oteo, Uxue, Qiao, Lixin, Martinez-Ibañez, Maria, Zhu, Haijin, Carrasco, Javier, Forsyth, Maria, Armand, Michel, Zhang, Heng, Chen, Fangfang, Lakuntza, Oier, Oteo, Uxue, Qiao, Lixin, Martinez-Ibañez, Maria, Zhu, Haijin, Carrasco, Javier, Forsyth, Maria, and Armand, Michel

Abstract

© 2019 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. Suppressing the mobility of anionic species in polymer electrolytes (PEs) is essential for mitigating the concentration gradient and internal cell polarization, and thereby improving the stability and cycle life of rechargeable alkali metal batteries. Now, an ether-functionalized anion (EFA) is used as a counter-charge in a lithium salt. As the salt component in PEs, it achieves low anionic diffusivity but sufficient Li-ion conductivity. The ethylene oxide unit in EFA endows nanosized self-agglomeration of anions and trapping interactions between the anions and its structurally homologous matrix, poly(ethylene oxide), thus suppressing the mobility of negative charges. In contrast to previous strategies of using anion traps or tethering anions to a polymer/inorganic backbone, this work offers a facile and elegant methodology on accessing selective and efficient Li-ion transport in PEs and related electrolyte materials (for example, composites and hybrid electrolytes).

Published
2019

18. Perturbation-Theory and Machine Learning (PTML). Model for High-Throughput Screening of Parham Reactions: Experimental and Theoretical Studies

Author

Química orgánica II, Kimika organikoa II, Simón Vidal, Lorena, García Calvo, Oihane, Oteo, Uxue, Arrasate Gil, Sonia, Lete Expósito, María Esther, Sotomayor Anduiza, María Nuria, González Díaz, Humberto, Química orgánica II, Kimika organikoa II, Simón Vidal, Lorena, García Calvo, Oihane, Oteo, Uxue, Arrasate Gil, Sonia, Lete Expósito, María Esther, Sotomayor Anduiza, María Nuria, and González Díaz, Humberto

Abstract

Machine Learning (ML) algorithms are gaining importance in the processing of chemical information and modelling of chemical reactivity problems. In this work, we have developed a PTML model combining Perturbation-Theory (PT) and ML algorithms for predicting the yield of a given reaction. For this purpose, we have selected Parham cyclization, which is a general and powerful tool for the synthesis of heterocyclic and carbocyclic compounds. This reaction has both structural (substitution pattern on the substrate, internal electrophile, ring size, etc.) and operational variables (organolithium reagent, solvent, temperature, time, etc.), so predicting the effect of changes on substrate design (internal elelctrophile, halide, etc.) or reaction conditions on the yield is an important task that could help to optimize the reaction design. The PTML model developed uses PT operators to account for perturbations in experimental conditions and/or structural variables of all the molecules involved in a query reaction compared to a reaction of reference. Thus, a dataset of >100 reactions has been collected for different substrates and internal electrophiles, under different reaction conditions, with a wide range of yields (0 – 98%). The best PTML model found using General Linear Regression (GLR) has R = 0.88 in training and R = 0.83 in external validation series for 10000 pairs of query and reference reactions. The PTML model has a final R = 0.95 for all reactions using multiple reactions of reference. We also report a comparative study of linear vs. non-linear PTML models based on Artificial Neural Networks (ANN) algorithms. PTML-ANN models (LNN, MLP, RBF) with R ≈ 0.1 - 0.8 do not outperform the first PMTL model. This result confirms the validity of the linearity of the model. Next, we carried out an experimental and theoretical study of non-reported Parham reactions to illustrate the practical use of the PTML model. A 500000-point simulation and a Hammett analysis of the reacti

Published
2018

22. Suppressed Mobility of Negative Charges in Polymer Electrolytes with an Ether-Functionalized Anion.

Author

Zhang H, Chen F, Lakuntza O, Oteo U, Qiao L, Martinez-Ibañez M, Zhu H, Carrasco J, Forsyth M, and Armand M

Abstract

Suppressing the mobility of anionic species in polymer electrolytes (PEs) is essential for mitigating the concentration gradient and internal cell polarization, and thereby improving the stability and cycle life of rechargeable alkali metal batteries. Now, an ether-functionalized anion (EFA) is used as a counter-charge in a lithium salt. As the salt component in PEs, it achieves low anionic diffusivity but sufficient Li-ion conductivity. The ethylene oxide unit in EFA endows nanosized self-agglomeration of anions and trapping interactions between the anions and its structurally homologous matrix, poly(ethylene oxide), thus suppressing the mobility of negative charges. In contrast to previous strategies of using anion traps or tethering anions to a polymer/inorganic backbone, this work offers a facile and elegant methodology on accessing selective and efficient Li-ion transport in PEs and related electrolyte materials (for example, composites and hybrid electrolytes)., (© 2019 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.)

Published
2019
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