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Lithium Diffusion in Silicon Encapsulated with Graphene

التفاصيل البيبلوغرافية
العنوان: Lithium Diffusion in Silicon Encapsulated with Graphene
المؤلفون: Qin, Wei, Lu, Wen-Cai, Xue, Xu-Yan, Ho, Kai-Ming, Wang, Cai-Zhuang
المصدر: Nanomaterials; Volume 11; Issue 12; Pages: 3397
Nanomaterials, Vol 11, Iss 3397, p 3397 (2021)
Nanomaterials
بيانات النشر: Multidisciplinary Digital Publishing Institute, 2021.
سنة النشر: 2021
مصطلحات موضوعية: Chemistry, CI-NEB calculation, General Chemical Engineering, perfect graphene (p–Gr), defective graphene (d–Gr), Gr/Si slab, diffusion barrier, General Materials Science, QD1-999, Article
الوصف: 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.
وصف الملف: application/pdf
اللغة: English
تدمد: 2079-4991
DOI: 10.3390/nano11123397
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::772876ccecd9a623b39fbb82590baaffTest
حقوق: OPEN
رقم الانضمام: edsair.doi.dedup.....772876ccecd9a623b39fbb82590baaff
قاعدة البيانات: OpenAIRE
الوصف
تدمد:20794991
DOI:10.3390/nano11123397