CO2 adsorption in nitrogen-doped single-layered graphene quantum dots: a spectroscopic investigation

Pedro H de Oliveira Neto; João P C C Rodrigues; Leonardo E de Sousa; Ricardo Gargano; Wiliam F da Cunha

doi:10.1007/s00894-019-3951-5

CO₂ adsorption in nitrogen-doped single-layered graphene quantum dots: a spectroscopic investigation

J Mol Model. 2019 Feb 14;25(3):66. doi: 10.1007/s00894-019-3951-5.

Authors

Pedro H de Oliveira Neto¹, João P C C Rodrigues¹, Leonardo E de Sousa¹, Ricardo Gargano¹, Wiliam F da Cunha²

Affiliations

¹ Institute of Physics, University of Brasilia, Campus Universitario Darcy Ribeiro, Brasilia, 70.910-900, Brazil.
² Institute of Physics, University of Brasilia, Campus Universitario Darcy Ribeiro, Brasilia, 70.910-900, Brazil. wiliam@unb.br.

PMID: 30762115
DOI: 10.1007/s00894-019-3951-5

Abstract

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.

Keywords: Gas adsorption; Graphene quantum dots; Nanostructure sensing.