First-principles study on the adsorption and dissociation of impurities on copper current collector in electrolyte for lithium-ion batteries

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成果类型：

期刊论文

作者：

Chen, Jian;Li, Chao;Zhang, Jian;Li, Cong;Chen, Jianlin;...

通讯作者：

Ren, Yanjie

作者机构：

[Zhang, Jian; Ren, Yanjie; Li, Cong; Chen, Jian; Li, Chao; Chen, Jianlin] Changsha Univ Sci & Technol, Sch Energy & Power Engn, Changsha 410114, Hunan, Peoples R China.

[Zhang, Jian; Ren, Yanjie; Li, Cong; Chen, Jian; Li, Chao; Chen, Jianlin] Changsha Univ Sci & Technol, Educ Dept Hunan Prov, Key Lab Energy Efficiency & Clean Utilizat, Changsha 410114, Hunan, Peoples R China.

[Li, Cong] Guangxi Univ, Guangxi Key Lab Electrochem Energy Mat, Nanning 530004, Guangxi, Peoples R China.

通讯机构：

[Ren, Yanjie] C

Changsha Univ Sci & Technol, Sch Energy & Power Engn, Changsha 410114, Hunan, Peoples R China.

Changsha Univ Sci & Technol, Educ Dept Hunan Prov, Key Lab Energy Efficiency & Clean Utilizat, Changsha 410114, Hunan, Peoples R China.

语种：

英文

关键词：

lithium-ion batteries;copper current collector;first-principles method;adsorption

期刊：

Materials

ISSN：

1996-1944

年：

2018

卷：

期：

页码：

1256-

DOI：

10.3390/ma11071256

基金类别：

Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [51471036, 51771034]

机构署名：

本校为第一且通讯机构

院系归属：

能源与动力工程学院

摘要：

The copper current collector is an important component for lithium-ion batteries and its stability in electrolyte impacts their performance. The decomposition of LiPF6 in the electrolyte of lithium-ion batteries produces the reactive PF6, which reacts with the residual water and generates HF. In this paper, the adsorption and dissociation of H2O, HF, and PF5 on the Cu(111) surface were studied using a first-principles method based on the density functional theory. The stable configurations of HF, H2O, and PF5 adsorbed on Cu(111) and the geometric parameters of the admolecules were confirmed af...

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First-principles study on the adsorption and dissociation of impurities on copper current collector in electrolyte for lithium-ion batteries

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