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The electrochemical properties of Co3O4 as a lithium-ion battery electrode: a first-principles study

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Abstract

Extensive first principles calculations were performed to study the structural and electrochemical features of Co3O4 during its lithiation process as an anode material for lithium-ion batteries (LIBs). We found that with up to 8 mol Li in Co3O4, the formed LinCo3O4 structures are stable for low Li concentrations of n ≤ 1, but obvious structure distortions and volume expansions occur for LinCo3O4 with n > 1. This may be the reason why Co3O4 has a high Li capability but low cycling life as a LIB anode. The ab initio molecular dynamics simulations for LinCo3O4 (n = 2, 4, 8) further suggest a two-step electrochemistry process of Co3O4 → CoO → Co upon the lithiation process. We detected a distorted surface structure as Li atoms react with the Co3O4(110) surface, which also reduces the rate capability of the Co3O4 anode.

Graphical abstract: The electrochemical properties of Co3O4 as a lithium-ion battery electrode: a first-principles study

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Publication details

The article was received on 29 Jun 2018, accepted on 13 Sep 2018 and first published on 13 Sep 2018


Article type: Paper
DOI: 10.1039/C8CP04128H
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    The electrochemical properties of Co3O4 as a lithium-ion battery electrode: a first-principles study

    W. Liu, W. Lau and Y. Zhang, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C8CP04128H

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