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

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 b...

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Main Authors: Oliveira Neto, Pedro Henrique de, Rodrigues, João Paulo Caminha Cascudo, Sousa, Leonardo E. de, Gargano, Ricardo, Cunha, Wiliam Ferreira da
Format: Artigo
Language: Inglês
Published: Springer Nature 2021
Subjects:
Pontos quânticos de grafeno
Adsorção de gás
Sensores
Nanoestruturas
Online Access: https://repositorio.unb.br/handle/10482/41149
https://doi.org/10.1007/s00894-019-3951-5
https://orcid.org/0000-0002-4163-9025
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spelling ir-10482-411492021-06-10T17:35:39Z CO2 adsorption in nitrogen-doped single-layered graphene quantum dots : a spectroscopic investigation Oliveira Neto, Pedro Henrique de Rodrigues, João Paulo Caminha Cascudo Sousa, Leonardo E. de Gargano, Ricardo Cunha, Wiliam Ferreira da Pontos quânticos de grafeno Adsorção de gás Sensores Nanoestruturas 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. 2021-06-10T17:35:02Z 2021-06-10T17:35:02Z 2019-02-14 Artigo OLIVEIRA NETO, Pedro H. de et al. CO2 adsorption in nitrogen-doped single-layered graphene quantum dots: a spectroscopic investigation. Journal of Molecular Modeling, v. 25, art. n. 66, 2019. Trabalho apresentado no 7º Symposium on electronic structure and molecular dynamics, 2019. DOI: https://doi.org/10.1007/s00894-019-3951-5. https://repositorio.unb.br/handle/10482/41149 https://doi.org/10.1007/s00894-019-3951-5 https://orcid.org/0000-0002-4163-9025 Inglês https://link.springer.com/article/10.1007/s00894-019-3951-5 Acesso Aberto Springer Nature
institution REPOSITORIO UNB
collection REPOSITORIO UNB
language Inglês
topic Pontos quânticos de grafeno
Adsorção de gás
Sensores
Nanoestruturas
spellingShingle Pontos quânticos de grafeno
Adsorção de gás
Sensores
Nanoestruturas
Oliveira Neto, Pedro Henrique de
Rodrigues, João Paulo Caminha Cascudo
Sousa, Leonardo E. de
Gargano, Ricardo
Cunha, Wiliam Ferreira da
CO2 adsorption in nitrogen-doped single-layered graphene quantum dots : a spectroscopic investigation
description 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.
format Artigo
author Oliveira Neto, Pedro Henrique de
Rodrigues, João Paulo Caminha Cascudo
Sousa, Leonardo E. de
Gargano, Ricardo
Cunha, Wiliam Ferreira da
author_sort Oliveira Neto, Pedro Henrique de
title CO2 adsorption in nitrogen-doped single-layered graphene quantum dots : a spectroscopic investigation
title_short CO2 adsorption in nitrogen-doped single-layered graphene quantum dots : a spectroscopic investigation
title_full CO2 adsorption in nitrogen-doped single-layered graphene quantum dots : a spectroscopic investigation
title_fullStr CO2 adsorption in nitrogen-doped single-layered graphene quantum dots : a spectroscopic investigation
title_full_unstemmed CO2 adsorption in nitrogen-doped single-layered graphene quantum dots : a spectroscopic investigation
title_sort co2 adsorption in nitrogen-doped single-layered graphene quantum dots : a spectroscopic investigation
publisher Springer Nature
publishDate 2021
url https://repositorio.unb.br/handle/10482/41149
https://doi.org/10.1007/s00894-019-3951-5
https://orcid.org/0000-0002-4163-9025
_version_ 1710449506483437568
score 13.657419

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