Lithium Diffusion in Silicon Encapsulated with Graphene
Date
2021-12-15
Authors
Qin, Wei
Lu, Wen-Cai
Xue, Xu-Yan
Ho, Kai-Ming
Wang, Cai-Zhuang
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Iowa State University Digital Repository, Ames IA (United States)
Abstract
The model of a graphene (Gr) sheet putting on a silicon (Si) substrate is used to simulate the structures of Si microparticles wrapped up in a graphene cage, which may be the anode of lithium-ion batteries (LIBS) to improve the high-volume expansion of Si anode materials. The common low-energy defective graphene (d–Gr) structures of DV5–8–5, DV555–777 and SV are studied and compared with perfect graphene (p–Gr). First-principles calculations are performed to confirm the stable structures before and after Li penetrating through the Gr sheet or graphene/Si-substrate (Gr/Si) slab. The climbing image nudged elastic band (CI-NEB) method is performed to evaluate the diffusion barrier and seek the saddle point. The calculation results reveal that the d–Gr greatly reduces the energy barriers for Li diffusion in Gr or Gr/Si. The energy stability, structural configuration, bond length between the atoms and layer distances of these structures are also discussed in detail.
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IS-J 10685
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article
Comments
This article is published as Qin, Wei, Wen-Cai Lu, Xu-Yan Xue, Kai-Ming Ho, and Cai-Zhuang Wang. "Lithium Diffusion in Silicon Encapsulated with Graphene." Nanomaterials 11, no. 12 (2021): 3397.
DOI: 10.3390/nano11123397.
Copyright 2021 by the authors.
Attribution 4.0 International (CC BY 4.0).
DOE Contract Number(s): AC02-07CH11358; 21603114; 21773132.
Posted with permission.