Journal
APPLIED MATERIALS TODAY
Volume 9, Issue -, Pages 333-340Publisher
ELSEVIER
DOI: 10.1016/j.apmt.2017.08.013
Keywords
LIBs; Be doping; Li adsorption; Storage capacity; Lithiation potential; Density functional calculations
Categories
Funding
- Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq)
- Fundacao de Amparo a Pesquisa do Estado de Minas Gerais (FAPEMIG)
- Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior (CAPES)
- Financiadora de Estudos e Projetos (FINEP)
- PEDECIBA Quimica
- CSIC
- ANII Uruguayan institutions
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First-principles density functional theory (DFT) calculations were performed to investigate the lithium (Li) adsorption upon beryllium (Be) doped graphene. Be acts as hole doping in graphene leaving the structure as electron deficient, offering a greater tendency for Li adsorption than in pristine and boron (B) doped graphene. The introduction of Be augments the adsorption energy of Li from -1.11 to -2.53 eV/Li. Furthermore, 12, and 16 Li ions can easily be captured by one Be center in the single and double vacancy case, respectively, with the adsorption energies of -1.33 eV/Li (for both the cases), showing that Be doped graphene is an excellent anode material for lithium ion batteries (LIBs). Consequently, the presence of structural defects, in particular, a divacancy is found to be more efficient in terms of Li storage capacity. A huge Li storage capacity (2303.295 mAh/g) is calculated for Li8BeC7 having reasonable adsorption energy (-1.47 eV/Li). Our calculated capacity is 6.19 times greater than that of the graphite. (C) 2017 Elsevier Ltd. All rights reserved.
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