A Cr2CO2 monolayer as a promising cathode for lithium and non-lithium ion batteries: a computational exploration

Fengyu Li; Carlos R. Cabrera; Jingyang Wang; Zhongfang Chen

doi:10.1039/C6RA13491B

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A Cr₂CO₂ monolayer as a promising cathode for lithium and non-lithium ion batteries: a computational exploration†

Fengyu Li,^a Carlos R. Cabrera,^a Jingyang Wang^b and Zhongfang Chen*^a

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* Corresponding authors

^a Department of Chemistry, The Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, PR 00931, USA
E-mail: zhongfangchen@gmail.com

^b Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China

Abstract

By means of density functional theory (DFT) computations, we investigated the potential of oxygen-terminated Cr₂C (Cr₂CO₂) as a cathode material for lithium and non-lithium ion batteries (LIBs and NLIBs). Our computations revealed that the Cr₂CO₂ exhibits the extraordinary characteristics that the LIB and NLIB electrodes require, including good electronic conductivity, high binding energy, a moderate diffusion barrier and high storage capacity. In particular, the high operating voltage (>2 V) of Cr₂CO₂ endows itself as a promising cathode material for Li, Na and Ca ion batteries.

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Article information

DOI: https://doi.org/10.1039/C6RA13491B
Article type: Paper
Submitted: 24 May 2016
Accepted: 19 Aug 2016
First published: 19 Aug 2016

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RSC Adv., 2016,6, 81591-81596

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A Cr₂CO₂ monolayer as a promising cathode for lithium and non-lithium ion batteries: a computational exploration

F. Li, C. R. Cabrera, J. Wang and Z. Chen, RSC Adv., 2016, 6, 81591 DOI: 10.1039/C6RA13491B

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