文献类型：期刊文献

英文题名：Graphdiyne: A promising anode material for lithium ion batteries with high capacity and rate capability

作者：Zhang, Hongyu[1];Xia, Yueyuan[2,3];Bu, Hongxia[2,3];Wang, Xiaopeng[2,3];Zhang, Meng[1];Luo, Youhua[1];Zhao, Mingwen[2,3]

机构：[1]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China;[2]Shandong Univ, Sch Phys, Jinan 250100, Shandong, Peoples R China;[3]Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Shandong, Peoples R China

年份：2013

卷号：113

期号：4

外文期刊名：JOURNAL OF APPLIED PHYSICS

收录：;EI(收录号：20130816031883);WOS:【SCI-EXPANDED(收录号:WOS:000314724500111)】；

基金：This work was supported by the Fundamental Research Funds for the Central Universities (No. WM1214043), the National Basic Research Program of China (No. 2012CB932302), and the National Natural Science Foundation of China (No. 10974119 and No. 11204079).

语种：英文

外文关键词：Porous materials - Anodes - Lithium-ion batteries - Storage (materials)

摘要：We have carried out first-principles calculations to explore the energetics and dynamics of Li in graphdiyne monolayers. The porous structure of graphdiyne enables both in-plane and out-plane diffusion of Li ions with moderate barriers, 0.35-0.52 eV. A unique Li occupation pattern named as a triangular pattern is identified, with Li atoms occupying three symmetric sites in the triangular-like pores. Based on this occupation pattern, the Li storage capacity of single-layer graphdiyne can be as high as LiC3, which is twice the capacity of commonly used graphite (LiC6). With high Li mobility and high storage capacity, this experimentally available porous carbon material is expected to find applications in efficient lithium storage. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4789635]