期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 119, 期 13, 页码 -出版社
WILEY
DOI: 10.1002/qua.25913
关键词
first-principles simulations; grain boundary; lithium adsorption and diffusion; silicene
类别
资金
- National Natural Science Foundation of China [21303054]
- Profile Funding of Academy of Finland [311934]
- Fundamental Research Funds for the Central Universities [222201714018, 222201714050]
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.
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