文献类型：期刊文献

英文题名：First-principles studies of lithium adsorption and diffusion on silicene with grain boundaries

作者：Wang, Xiao[1];Liu, Huazhong[2];Huttula, Marko[3];Luo, Youhua[1];Zhang, Meng[1];Cao, Wei[3]

机构：[1]East China Univ Sci & Technol, Sch Sci, Dept Phys, Shanghai 200237, Peoples R China;[2]Wuhan Donghu Univ, Dept Basic Courses, Wuhan, Hubei, Peoples R China;[3]Univ Oulu, Nano & Mol Syst Res Unit, POB 3000, FIN-90014 Oulu, Finland

年份：2019

卷号：119

期号：13

外文期刊名：INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

收录：;EI(收录号：20190806519209);WOS:【SCI-EXPANDED(收录号:WOS:000468316900006)】；

基金：National Natural Science Foundation of China, Grant/Award Number: 21303054; Profile Funding of Academy of Finland, Grant/Award Number: 311934; Fundamental Research Funds for the Central Universities, Grant/Award Numbers: 222201714018, 222201714050.

语种：英文

外文关键词：first-principles simulations; grain boundary; lithium adsorption and diffusion; silicene

摘要：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.