CO2 and CO capture on the ZnO surface : a GCMC and electronic structure study
Autor(a) principal: | |
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Data de Publicação: | 2023 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UnB |
Texto Completo: | http://repositorio2.unb.br/jspui/handle/10482/47702 https://doi.org/10.1021/acsomega.3c06378 |
Resumo: | The amount of polluting gases released into the atmosphere has grown drastically. Among them, it is possible to cite the release of CO2 and CO gases on a large scale as one of the products of the complete and incomplete combustion of petroleum derived fuels. It is worth noting that the production of energy by burning fossil fuels supplies the energy demand but causes environmental damage, and several studies have addressed the reduction. One of them is using materials with the potential to capture these gases. The experimental and theoretical studies have significant contributions that promote advances in this area. Among the materials investigated, ZnO has emerged, demonstrating the considerable potential for capturing various gases, including CO2 and CO. This work used density functional theory (DFT) and Grand Canonical Monte Carlo Method (GCMC) to investigate the adsorption of CO2 and CO on the surface of Zinc oxide (ZnO) to obtain adsorption isotherms and interaction energy and the interaction nature. The results suggest that CO2 adsorption slightly changed the angle of the O−C−O to values less than 180°. For the CO, its carbon atom interacts simultaneously with Zn and O of the ZnO surface. However, CO interactions have an ionic character with a lower binding energy value than the CO2 interaction. The energies calculated using the PM6 and DFT methods generated results compatible with the experimental values. In applications involving a mixture of these two gases, the adsorption of CO2 should be favored, and there may be inhibition of the adsorption of CO for high CO2 concentrations. |
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CO2 and CO capture on the ZnO surface : a GCMC and electronic structure studyAdsorçãoCompostos de carbono inorgânicosÓxidosThe amount of polluting gases released into the atmosphere has grown drastically. Among them, it is possible to cite the release of CO2 and CO gases on a large scale as one of the products of the complete and incomplete combustion of petroleum derived fuels. It is worth noting that the production of energy by burning fossil fuels supplies the energy demand but causes environmental damage, and several studies have addressed the reduction. One of them is using materials with the potential to capture these gases. The experimental and theoretical studies have significant contributions that promote advances in this area. Among the materials investigated, ZnO has emerged, demonstrating the considerable potential for capturing various gases, including CO2 and CO. This work used density functional theory (DFT) and Grand Canonical Monte Carlo Method (GCMC) to investigate the adsorption of CO2 and CO on the surface of Zinc oxide (ZnO) to obtain adsorption isotherms and interaction energy and the interaction nature. The results suggest that CO2 adsorption slightly changed the angle of the O−C−O to values less than 180°. For the CO, its carbon atom interacts simultaneously with Zn and O of the ZnO surface. However, CO interactions have an ionic character with a lower binding energy value than the CO2 interaction. The energies calculated using the PM6 and DFT methods generated results compatible with the experimental values. In applications involving a mixture of these two gases, the adsorption of CO2 should be favored, and there may be inhibition of the adsorption of CO for high CO2 concentrations.Instituto de Química (IQ)American Chemical Society2024-02-07T13:39:13Z2024-02-07T13:39:13Z2023-11-30info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfGORDIJO, Júlia Silva; RODRIGUES, Nailton Martins; MARTINS, João B. L. CO2 and CO capture on the ZnO surface: a GCMC and electronic structure study. ACS Omega, [S. l.], v. 8, n. 49, 46830-46840, 2023. DOI: https://doi.org/10.1021/acsomega.3c06378. Disponível em: https://pubs.acs.org/doi/10.1021/acsomega.3c06378?ref=PDF#. Acesso em: 07 fev. 2024.http://repositorio2.unb.br/jspui/handle/10482/47702https://doi.org/10.1021/acsomega.3c06378engThis article is licensed under CC-BY-NC-ND 4.0info:eu-repo/semantics/openAccessGordijo, Júlia SilvaRodrigues, Nailton MartinsMartins, João Batista Lopesreponame:Repositório Institucional da UnBinstname:Universidade de Brasília (UnB)instacron:UNB2024-02-07T13:39:13Zoai:repositorio.unb.br:10482/47702Repositório InstitucionalPUBhttps://repositorio.unb.br/oai/requestrepositorio@unb.bropendoar:2024-02-07T13:39:13Repositório Institucional da UnB - Universidade de Brasília (UnB)false |
dc.title.none.fl_str_mv |
CO2 and CO capture on the ZnO surface : a GCMC and electronic structure study |
title |
CO2 and CO capture on the ZnO surface : a GCMC and electronic structure study |
spellingShingle |
CO2 and CO capture on the ZnO surface : a GCMC and electronic structure study Gordijo, Júlia Silva Adsorção Compostos de carbono inorgânicos Óxidos |
title_short |
CO2 and CO capture on the ZnO surface : a GCMC and electronic structure study |
title_full |
CO2 and CO capture on the ZnO surface : a GCMC and electronic structure study |
title_fullStr |
CO2 and CO capture on the ZnO surface : a GCMC and electronic structure study |
title_full_unstemmed |
CO2 and CO capture on the ZnO surface : a GCMC and electronic structure study |
title_sort |
CO2 and CO capture on the ZnO surface : a GCMC and electronic structure study |
author |
Gordijo, Júlia Silva |
author_facet |
Gordijo, Júlia Silva Rodrigues, Nailton Martins Martins, João Batista Lopes |
author_role |
author |
author2 |
Rodrigues, Nailton Martins Martins, João Batista Lopes |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Gordijo, Júlia Silva Rodrigues, Nailton Martins Martins, João Batista Lopes |
dc.subject.por.fl_str_mv |
Adsorção Compostos de carbono inorgânicos Óxidos |
topic |
Adsorção Compostos de carbono inorgânicos Óxidos |
description |
The amount of polluting gases released into the atmosphere has grown drastically. Among them, it is possible to cite the release of CO2 and CO gases on a large scale as one of the products of the complete and incomplete combustion of petroleum derived fuels. It is worth noting that the production of energy by burning fossil fuels supplies the energy demand but causes environmental damage, and several studies have addressed the reduction. One of them is using materials with the potential to capture these gases. The experimental and theoretical studies have significant contributions that promote advances in this area. Among the materials investigated, ZnO has emerged, demonstrating the considerable potential for capturing various gases, including CO2 and CO. This work used density functional theory (DFT) and Grand Canonical Monte Carlo Method (GCMC) to investigate the adsorption of CO2 and CO on the surface of Zinc oxide (ZnO) to obtain adsorption isotherms and interaction energy and the interaction nature. The results suggest that CO2 adsorption slightly changed the angle of the O−C−O to values less than 180°. For the CO, its carbon atom interacts simultaneously with Zn and O of the ZnO surface. However, CO interactions have an ionic character with a lower binding energy value than the CO2 interaction. The energies calculated using the PM6 and DFT methods generated results compatible with the experimental values. In applications involving a mixture of these two gases, the adsorption of CO2 should be favored, and there may be inhibition of the adsorption of CO for high CO2 concentrations. |
publishDate |
2023 |
dc.date.none.fl_str_mv |
2023-11-30 2024-02-07T13:39:13Z 2024-02-07T13:39:13Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
GORDIJO, Júlia Silva; RODRIGUES, Nailton Martins; MARTINS, João B. L. CO2 and CO capture on the ZnO surface: a GCMC and electronic structure study. ACS Omega, [S. l.], v. 8, n. 49, 46830-46840, 2023. DOI: https://doi.org/10.1021/acsomega.3c06378. Disponível em: https://pubs.acs.org/doi/10.1021/acsomega.3c06378?ref=PDF#. Acesso em: 07 fev. 2024. http://repositorio2.unb.br/jspui/handle/10482/47702 https://doi.org/10.1021/acsomega.3c06378 |
identifier_str_mv |
GORDIJO, Júlia Silva; RODRIGUES, Nailton Martins; MARTINS, João B. L. CO2 and CO capture on the ZnO surface: a GCMC and electronic structure study. ACS Omega, [S. l.], v. 8, n. 49, 46830-46840, 2023. DOI: https://doi.org/10.1021/acsomega.3c06378. Disponível em: https://pubs.acs.org/doi/10.1021/acsomega.3c06378?ref=PDF#. Acesso em: 07 fev. 2024. |
url |
http://repositorio2.unb.br/jspui/handle/10482/47702 https://doi.org/10.1021/acsomega.3c06378 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.rights.driver.fl_str_mv |
This article is licensed under CC-BY-NC-ND 4.0 info:eu-repo/semantics/openAccess |
rights_invalid_str_mv |
This article is licensed under CC-BY-NC-ND 4.0 |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
American Chemical Society |
publisher.none.fl_str_mv |
American Chemical Society |
dc.source.none.fl_str_mv |
reponame:Repositório Institucional da UnB instname:Universidade de Brasília (UnB) instacron:UNB |
instname_str |
Universidade de Brasília (UnB) |
instacron_str |
UNB |
institution |
UNB |
reponame_str |
Repositório Institucional da UnB |
collection |
Repositório Institucional da UnB |
repository.name.fl_str_mv |
Repositório Institucional da UnB - Universidade de Brasília (UnB) |
repository.mail.fl_str_mv |
repositorio@unb.br |
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1810580797974904832 |