Accurate Quantum Chemical Reaction Energies for Lithium-Mediated Electrolyte Decomposition and Evaluation of Density Functional Approximations-Reference-Cited by-同舟云学术

Accurate Quantum Chemical Reaction Energies for Lithium-Mediated Electrolyte Decomposition and Evaluation of Density Functional Approximations

Published:2023-10-25 Issue:44 Volume:127 Page:9178-9184
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Debnath Sibali¹,Neufeld Verena A.¹²^ORCID,Jacobson Leif D.³^ORCID,Rudshteyn Benjamin¹⁴,Weber John L.¹⁴^ORCID,Berkelbach Timothy C.¹^ORCID,Friesner Richard A.¹⁴^ORCID

Affiliation:

1. Department of Chemistry, Columbia University, New York, New York 10027, United States

2. Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States

3. Schrödinger, Inc., Portland, Oregon 97204, United States

4. Schrödinger, Inc., New York, New York 10036, United States

Funder

Empire State Development's Division of Science, Technology and Innovation

National Institute of General Medical Sciences of the National Institutes of Health

NIH Research Facility Improvement Grant

Office of Science of the U.S. Department of Energy

Columbia Center for Computational Electrochemistry

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c04369

Reference51 articles.

1. Thermal runaway of Lithium-ion batteries employing LiN(SO2F)2-based concentrated electrolytes

2. Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries

3. Li-ion battery materials: present and future

4. Density functional theory calculations for ethylene carbonate-based binary electrolyte mixtures in lithium ion batteries

5. Review—SEI: Past, Present and Future

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