Autor(es): Fabris, Guilherme da Silva Lopes ; Albuquerque, Anderson dos Reis ; Dovesi, Roberto ; Sambrano, Julio Ricardo [UNESP]
Data: 2021
Identificador Persistente: http://hdl.handle.net/11449/210748
Origem: Oasisbr
Assunto(s): Energy storage; Sodium batteries; SIBs; Graphenylene; Energy storage; Energy storage; Sodium batteries; Sodium batteries; SIBs; SIBs; Graphenylene; Graphenylene
Made available in DSpace on 2021-06-26T05:08:40Z (GMT). No. of bitstreams: 0 Previous issue date: 2021-06-01
Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
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.
Univ Fed Rio Grande do Norte, Dept Mat Engn, Mat Sci & Engn Postgrad Program, BR-59078970 Natal, RN, Brazil
Univ Fed Rio Grande do Norte, Chem Inst, BR-59078970 Natal, RN, Brazil
Univ Torino, Dipartimento Chim, Via Giuria 5, I-10125 Turin, Italy
Sao Paulo State Univ, Modeling & Mol Simulat Grp, BR-17033360 Bauru, SP, Brazil
Sao Paulo State Univ, Modeling & Mol Simulat Grp, BR-17033360 Bauru, SP, Brazil
FAPESP: 2019/08928-9
FAPESP: 2013/07296-2
CAPES: 001
CAPES: 88887.467334/2019-00
CNPq: 420062/2016-5
