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First‐principles studies of lithium adsorption and diffusion on silicene with grain boundaries
Author(s) -
Wang Xiao,
Liu Huazhong,
Huttula Marko,
Luo Youhua,
Zhang Meng,
Cao Wei
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25913
Subject(s) - silicene , graphene , grain boundary , materials science , chemical physics , lithium (medication) , adsorption , diffusion , nanotechnology , chemistry , thermodynamics , physics , composite material , medicine , microstructure , endocrinology
As a close relative to graphene, silicene is advanced in high lithium capacity, yet attracting various manipulation strategies to promote its role in energy storage. Following grain boundary (GB) engineering route as widely used in graphene studies, in this work, first‐principles calculations were performed to investigate adsorption and diffusion behaviors of lithium on silicene with GBs of 4|8 or 5|5|8 defects. In both GB forms, donation of the Li 2s electron to the GBs significantly increases the Li adsorption energy, whereas small energy barriers facilitate the Li migration on the silicene surface. Furthermore, the large hole of GB(4‐8) also permits easy penetration of the Li ions through the defective silicene sieve. These important features demonstrate GBs are beneficial for enhancing capacity and charge speed of the Li batteries. Thus, superior anodes made of silicene with GBs are expected to serve a key solution for future energy storages.