University of Oulu

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

First‐principles studies of lithium adsorption and diffusion on silicene with grain boundaries

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Author: Wang, Xiao1; Liu, Huazhong2; Huttula, Marko3;
Organizations: 1Department of Physics, School of Science, East China University of Science and Technology, Shanghai 200237, China
2Department of Basic Courses, Wuhan Donghu University, Wuhan, 430212, China
3Nano and Molecular Systems Research Unit, University of Oulu, P.O. Box 3000, FIN-90014, Finland
Format: article
Version: accepted version
Access: embargoed
Persistent link: http://urn.fi/urn:nbn:fi-fe2019041712666
Language: English
Published: John Wiley & Sons, 2019
Publish Date: 2020-02-15
Description:

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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Series: International journal of quantum chemistry
ISSN: 0020-7608
ISSN-E: 1097-461X
ISSN-L: 0020-7608
Issue: Early view
Article number: e25913
DOI: 10.1002/qua.25913
OADOI: https://oadoi.org/10.1002/qua.25913
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
Subjects:
Funding: National Science Foundation of China, Grant/Award Number: 21303054; Fundamental Research Funds for the Central Universities, Grant/Award Numbers: 222201714050, 222201714018; Profile Funding of Academy of Finland, Grant/Award Number: 311934
Academy of Finland Grant Number: 311934
Detailed Information: 311934 (Academy of Finland Funding decision)
Copyright information: © 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."