A promising carbon-based nanosheet as a suitable Na-anode material

Autor(es)

Fabris, Guilherme da Silva Lopes ^[1] ; Albuquerque, Anderson dos Reis ^[2] ; Dovesi, Roberto ^[3] ; Sambrano, Julio Ricardo ^[4]

Afiliação do(s) autor(es)

^[1] Univ Fed Rio Grande do Norte, Dept Mat Engn, Mat Sci & Engn Postgrad Program, BR-59078970 Natal, RN - Brazil

^[2] Univ Fed Rio Grande do Norte, Chem Inst, BR-59078970 Natal, RN - Brazil

^[3] Univ Torino, Dipartimento Chim, Via Giuria 5, I-10125 Turin - Italy

^[4] Sao Paulo State Univ, Modeling & Mol Simulat Grp, BR-17033360 Bauru, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS; v. 268, JUN 2021.
• Citações Web of Science: 0

Resumo

The development of new technologies in the search for efficient energy storage systems is combined with the development of materials that are efficient in this type of application, such as carbon-based nanosheets, a promising alternative to be applied in Na-based batteries. Computational simulations founded on the density functional theory have been carried out to describe the graphenylene (GP) as a promising and versatile 2D material to be applied as a Na-anode material. A complete scan was made to determine the energy profile when a sodium atom travels over the GP, to explain the mechanism of Na interaction and the maximum Na saturation. The theoretical storage capacity of GP reaches 450 mAh/g and 650 mAh/g for up and up-down saturations and (NaC3) and (NaC1.5) ratio respectively. Therefore, the GP appears to be a suitable alternative to be used as a layered material to be applied to Na-based batteries. (AU)

• Processo FAPESP: 13/07296-2 - CDMF - Centro de Desenvolvimento de Materiais Funcionais
• Beneficiário: Elson Longo da Silva
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 19/08928-9 - Modelagem e Simulações da Funcionalização de Nanotubos Porosos Inorgânicos
• Beneficiário: Julio Ricardo Sambrano
• Modalidade de apoio: Auxílio à Pesquisa - Regular