First‐principles studies of lithium adsorption and diffusion on silicene with grain boundaries
Wang, Xiao; Liu, Huazhong; Huttula, Marko; Luo, Youhua; Zhang, Meng; Cao, Wei (2019-07-05)
Wang X, Liu H, Huttula M, Luo Y, Zhang M, Cao W. First-principles studies of lithium adsorption and diffusion on silicene with grain boundaries. Int J Quantum Chem. 2019; e25913. https://doi.org/10.1002/qua.25913
© 2019 Wiley Periodicals, Inc. This is the peer reviewed version of the following article: Wang X, Liu H, Huttula M, Luo Y, Zhang M, Cao W. First-principles studies of lithium adsorption and diffusion on silicene with grain boundaries. Int J Quantum Chem. 2019; e25913, which has been published in final form at https://doi.org/10.1002/qua.25913. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions."
https://rightsstatements.org/vocab/InC/1.0/
https://urn.fi/URN:NBN:fi-fe2019041712666
Tiivistelmä
Abstract
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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