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The electrochemical properties of Co3O4 as a lithium-ion battery electrode: a first-principles study
Extensive first principles calculations were performed to study the structural and electrochemical features of Co 3 O 4 during its lithiation process as an anode material for lithium-ion batteries (LIBs). We found that with up to 8 mol Li in Co 3 O 4 , the formed Li n Co 3 O 4 structures are stable...
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| Published in: | Physical chemistry chemical physics : PCCP 2018, Vol.2 (38), p.2516-2522 |
|---|---|
| Main Authors: | , , |
| Format: | Article |
| Language: | English |
| Subjects: | |
| Online Access: | Get full text |
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| Summary: | Extensive first principles calculations were performed to study the structural and electrochemical features of Co
3
O
4
during its lithiation process as an anode material for lithium-ion batteries (LIBs). We found that with up to 8 mol Li in Co
3
O
4
, the formed Li
n
Co
3
O
4
structures are stable for low Li concentrations of
n
≤ 1, but obvious structure distortions and volume expansions occur for Li
n
Co
3
O
4
with
n
> 1. This may be the reason why Co
3
O
4
has a high Li capability but low cycling life as a LIB anode. The
ab initio
molecular dynamics simulations for Li
n
Co
3
O
4
(
n
= 2, 4, 8) further suggest a two-step electrochemistry process of Co
3
O
4
→ CoO → Co upon the lithiation process. We detected a distorted surface structure as Li atoms react with the Co
3
O
4
(110) surface, which also reduces the rate capability of the Co
3
O
4
anode.
Obvious structure distortions and volume expansions occur for Li
n
Co
3
O
4
with
n
> 1. The distorted surface structure of Li/Co
3
O
4
(110) also reduces the rate capability of Co
3
O
4
anode. The lithiation process of Li
n
Co
3
O
4
follows a two-step process of Co
3
O
4
→ CoO → Co. |
|---|---|
| ISSN: | 1463-9076 1463-9084 |
| DOI: | 10.1039/c8cp04128h |