Ab-initio investigation on bulk and single-layer V_2O_5 as cathode materials for Li, Na, K, and Mg ion battery
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- 英文论文题名：Ab-initio investigation on bulk and single-layer V_2O_5 as cathode materials for Li, Na, K, and Mg ion battery
- 论文作者：Xudong Zhao ; Zhen Zhou
- 英文论文作者：Xudong Zhao ; Zhen Zhou ; Tianjin Key Laboratory of Metal and Molecule Based Material Chemistry ; Computational Centre for Molecular Science ; Institute of New Energy Material Chemistry ; Collaborative Innovation Center of Chemical Science and Engineering(Tianjin) ; School of Materials Science and Engineering ; National Institute for Advanced Materials ; Nankai University
- 年：2016
- 作者机构：Tianjin Key Laboratory of Metal and Molecule Based Material Chemistry,Computational Centre for Molecular Science,Institute of New Energy Material Chemistry,Collaborative Innovation Center of Chemical Science and Engineering(Tianjin),School of Materials Science and Engineering,National Institute for Advanced Materials,Nankai University;
- 英文论文关键词：Ion Battery ; Ab-initio calculation ; V2O5
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第十八分会：电子结构理论方法的发展与应用
- 语种：英文
- 分类号：TM912;O641.1
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第十八分会 ; 电子结构理论方法的发展与应用
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：134k
- 原文格式：D
- 会议级别：全国
摘要
The theoretical analysis provided by first-principles calculation based on density functional theory(DFT) were carried out to investigate the performance of both bulk and single-layer V_2O_5 as cathode materials for Li, Na, K, and Mg ion batteries. The differences of voltage and diffusion barrier of Li ions with bulk and single-layer V_2O_5 are minimal. Na and K ions moving on single-layer V_2O_5 have a rather lower diffusion barrier(0.35 eV) than that in bulk V_2O_5(1.16 eV) without a great voltage loss. However, the performance of single-layer V_2O_5 as multivalent metal ion battery cathode material is not ideal enough. Hence, for large ionic size alkali metal ion batteries the single-layer V_2O_5 is an attractive cathode material.
The theoretical analysis provided by first-principles calculation based on density functional theory(DFT) were carried out to investigate the performance of both bulk and single-layer V_2O_5 as cathode materials for Li, Na, K, and Mg ion batteries.The differences of voltage and diffusion barrier of Li ions with bulk and single-layer V_2O_5 are minimal.Na and K ions moving on single-layer V_2O_5 have a rather lower diffusion barrier(0.35 eV) than that in bulk V_2O_5(1.16 eV) without a great voltage loss.However, the performance of single-layer V_2O_5 as multivalent metal ion battery cathode material is not ideal enough.Hence, for large ionic size alkali metal ion batteries the single-layer V_2O_5 is an attractive cathode material.
The theoretical analysis provided by first-principles calculation based on density functional theory(DFT) were carried out to investigate the performance of both bulk and single-layer V_2O_5 as cathode materials for Li, Na, K, and Mg ion batteries.The differences of voltage and diffusion barrier of Li ions with bulk and single-layer V_2O_5 are minimal.Na and K ions moving on single-layer V_2O_5 have a rather lower diffusion barrier(0.35 eV) than that in bulk V_2O_5(1.16 eV) without a great voltage loss.However, the performance of single-layer V_2O_5 as multivalent metal ion battery cathode material is not ideal enough.Hence, for large ionic size alkali metal ion batteries the single-layer V_2O_5 is an attractive cathode material.
引文