Lithium Diffusion in Silicon Encapsulated with Graphene

Qin, Wei; Lu, Wen-Cai; Xue, Xu-Yan; Ho, Kai-Ming; Wang, Cai-Zhuang

doi:10.3390/nano11123397

Title: Lithium Diffusion in Silicon Encapsulated with Graphene

Journal Article · 14 December 2021 · Nanomaterials

DOI: https://doi.org/10.3390/nano11123397 · OSTI ID:1837755

Qin, Wei ^[1]; Lu, Wen-Cai ^[2]; Xue, Xu-Yan ^[1]; Ho, Kai-Ming ^[3]; Wang, Cai-Zhuang ^[3]

Qingdao Univ. (China); Qingdao Univ. (China). State Key Lab. of Bio-Fibers and Eco-Textiles
Qingdao Univ. (China); Qingdao Univ. (China). State Key Lab. of Bio-Fibers and Eco-Textiles; Jilin Univ., Changchun (China). Inst. of Theoretical Chemistry
Ames Lab., and Iowa State Univ., Ames, IA (United States)

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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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: National Natural Science Foundation of China (NSFC); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1837755

Report Number(s):: IS-J--10,685; 21603114; 21773132

Journal Information:: Nanomaterials, Journal Name: Nanomaterials Journal Issue: 12 Vol. 11; ISSN 2079-4991

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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Title: Lithium Diffusion in Silicon Encapsulated with Graphene

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