Your browser doesn't support javascript.
loading
CO2 adsorption in nitrogen-doped single-layered graphene quantum dots: a spectroscopic investigation.
de Oliveira Neto, Pedro H; Rodrigues, João P C C; de Sousa, Leonardo E; Gargano, Ricardo; da Cunha, Wiliam F.
Afiliação
  • de Oliveira Neto PH; Institute of Physics, University of Brasilia, Campus Universitario Darcy Ribeiro, Brasilia, 70.910-900, Brazil.
  • Rodrigues JPCC; Institute of Physics, University of Brasilia, Campus Universitario Darcy Ribeiro, Brasilia, 70.910-900, Brazil.
  • de Sousa LE; Institute of Physics, University of Brasilia, Campus Universitario Darcy Ribeiro, Brasilia, 70.910-900, Brazil.
  • Gargano R; Institute of Physics, University of Brasilia, Campus Universitario Darcy Ribeiro, Brasilia, 70.910-900, Brazil.
  • da Cunha WF; Institute of Physics, University of Brasilia, Campus Universitario Darcy Ribeiro, Brasilia, 70.910-900, Brazil. wiliam@unb.br.
J Mol Model ; 25(3): 66, 2019 Feb 14.
Article em En | MEDLINE | ID: mdl-30762115
In this work, we investigate the adsorption process of CO2 in graphene quantum dots from the electronic structure and spectroscopic properties point of view. We discuss how a specific doping scheme could be employed to further enhance the adsorbing properties of the quantum dots. This is evaluated by considering the depth of the potential well, the spectroscopic constants, and the lifetime of the compound. Electronic structure calculations are carried out in the scope of the density functional theory (DFT), whereas discrete variable representation (DVR) and Dunham methodologies are employed to obtain spectroscopic constants and hence the lifetimes of the systems. Our results suggest that nitrogen-doped graphene quantum dots are promising structures as far as sensing applications of CO2 are concerned. Graphical Abstract Adsorption mechanism of the CO2 molecule in (a) a pristine and (b) a nitrogendoped Graphene Quantum Dot.
Palavras-chave
Texto completo
Adicionar na Minha BVS
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Mol Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2019 Tipo de documento: Article País de afiliação: Brasil País de publicação: Alemanha
Texto completo
Adicionar na Minha BVS
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Mol Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2019 Tipo de documento: Article País de afiliação: Brasil País de publicação: Alemanha