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Electrochemical Performance and Structures of Chromium and Molybdenum-Doped ε-Li_xVOPO₄ Predicted as Promising Cathodes for Next Generation Lithium-Ion Batteries

Iyer, Vedanth B. and Goddard, William A., III (2021) Electrochemical Performance and Structures of Chromium and Molybdenum-Doped ε-Li_xVOPO₄ Predicted as Promising Cathodes for Next Generation Lithium-Ion Batteries. Journal of Physical Chemistry C, 125 (1). pp. 275-282. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:20210104-164230900

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Abstract

We report here the predicted structural and electrochemical characteristics of ε-Li_xVOPO₄ doped with 25% Cr or Mo using density functional theory (DFT) calculations. We predict the charging potentials as a function of lithiation and the DFT energetics for various phases of Li_xVOPO₄ from x = 0 to 2.5. We further highlight the electron localization function (ELF) and magnetic spin distributions over the lithiation cycle. For Cr–Li_xVOPO₄, we find an intermediate phase at x = 1.5, and for Mo–Li_xVOPO₄, we find two intermediate phases at x = 0.5 and 1.5. We predict a 50% increase in lithium capacity for both doped and undoped systems with reasonable voltaic behavior and additionally find that the spins on undoped and Cr-doped Li_xVOPO₄ stay ferromagnetic throughout the entire lithiation cycle. Overall, we predict an increase in the electrochemical and structural capabilities with Cr and Mo dopants, suggesting Cr and Mo-doped ε-Li_xVOPO₄ as potentially promising cathodes for next generation lithium-ion batteries.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1021/acs.jpcc.0c10156DOIArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Alternate Title:Electrochemical Performance and Structures of Chromium and Molybdenum-Doped ε-LixVOPO4 Predicted as Promising Cathodes for Next Generation Lithium-Ion Batteries
Additional Information:© 2020 American Chemical Society. Received: November 10, 2020; Revised: December 17, 2020; Published: December 31, 2020. Published as part of The Journal of Physical Chemistry virtual special issue “Emily A. Carter Festschrift”. Support for this research came from ONR (N00014-18-1-2155) and from LG Chem. The authors declare no competing financial interest.
Funders:
Funding AgencyGrant Number
Office of Naval Research (ONR)N00014-18-1-2155
LG ChemUNSPECIFIED
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Other Numbering System NameOther Numbering System ID
WAG1407
Issue or Number:1
Record Number:CaltechAUTHORS:20210104-164230900
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20210104-164230900
Official Citation:Electrochemical Performance and Structures of Chromium and Molybdenum-Doped ε-LixVOPO4 Predicted as Promising Cathodes for Next Generation Lithium-Ion Batteries. Vedanth B. Iyer and William A. Goddard. The Journal of Physical Chemistry C 2021 125 (1), 275-282; DOI: 10.1021/acs.jpcc.0c10156
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:107303
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:05 Jan 2021 16:35
Last Modified:27 Mar 2021 07:43

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