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

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 triangu...

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Bibliographic Details
Published in:Journal of applied physics 2013-01, Vol.113 (4)
Main Authors: Zhang, Hongyu, Xia, Yueyuan, Bu, Hongxia, Wang, Xiaopeng, Zhang, Meng, Luo, Youhua, Zhao, Mingwen
Format: Article
Language:English
Subjects:
Carbon
Diffusion barriers
Graphite
Lithium-ion batteries
Mathematical analysis
Occupation
Porosity
Storage capacity
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Summary: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.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.4789635