Assessing cathode property prediction via exchange-correlation functionals with and without long-range dispersion corrections-Reference-Cited by-同舟云学术

Assessing cathode property prediction via exchange-correlation functionals with and without long-range dispersion corrections

Published:2021 Issue:43 Volume:23 Page:24726-24737
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Long Olivia Y.¹²^ORCID,Sai Gautam Gopalakrishnan³⁴^ORCID,Carter Emily A.³⁵^ORCID

Affiliation:

1. Department of Physics, Princeton University, Princeton, New Jersey 08544, USA

2. Department of Applied Physics, Stanford University, Stanford, California 94305, USA

3. Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544, USA

4. Department of Materials Engineering, Indian Institute of Science, Bengaluru, Karnataka 560012, India

5. Office of the Chancellor and Department of Chemical and Biomolecular Engineering, University of California, Los Angeles, Los Angeles, California 90095, USA

Abstract

Exchange-correlation models, including Hubbard and van der Waals corrections, are tested for predicting battery properties in layered lithium intercalation oxides.

Funder

Fuel Cell Technologies Office

Office of Energy Efficiency and Renewable Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP03163E

Reference78 articles.

1. Lithium Batteries and Cathode Materials

2. Ultimate Limits to Intercalation Reactions for Lithium Batteries