| Campo DC | Valor | Idioma |
|---|
| dc.contributor.author | Gordijo, Júlia Silva | - |
| dc.contributor.author | Rodrigues, Nailton Martins | - |
| dc.contributor.author | Martins, João Batista Lopes | - |
| dc.date.accessioned | 2024-02-07T13:39:13Z | - |
| dc.date.available | 2024-02-07T13:39:13Z | - |
| dc.date.issued | 2023-11-30 | - |
| dc.identifier.citation | 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. | pt_BR |
| dc.identifier.uri | http://repositorio2.unb.br/jspui/handle/10482/47702 | - |
| dc.language.iso | eng | pt_BR |
| dc.publisher | American Chemical Society | pt_BR |
| dc.rights | Acesso Aberto | pt_BR |
| dc.title | CO2 and CO capture on the ZnO surface : a GCMC and electronic structure study | pt_BR |
| dc.type | Artigo | pt_BR |
| dc.subject.keyword | Adsorção | pt_BR |
| dc.subject.keyword | Compostos de carbono inorgânicos | pt_BR |
| dc.subject.keyword | Óxidos | pt_BR |
| dc.rights.license | This article is licensed under CC-BY-NC-ND 4.0 | pt_BR |
| dc.identifier.doi | https://doi.org/10.1021/acsomega.3c06378 | pt_BR |
| dc.description.abstract1 | 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. | pt_BR |
| dc.description.unidade | Instituto de Química (IQ) | pt_BR |
| Aparece nas coleções: | Artigos publicados em periódicos e afins
|
