| Texto completo | |
| Autor(es): |
Lipsky, Felipe
[1]
;
da Silveira Lacerda, Luis Henrique
[1]
;
de Lazaro, Sergio Ricardo
[2]
;
Longo, Elson
[3]
;
Andres, Juan
[4]
;
San-Miguel, Miguel Angel
[1]
Número total de Autores: 6
|
| Afiliação do(s) autor(es): | [1] Univ Estadual Campinas, Campinas, SP - Brazil
[2] Univ Estadual Ponta Grossa, Ponta Grossa, Parana - Brazil
[3] Univ Fed Sao Carlos, CDMF UFSCAR, Sao Carlos, SP - Brazil
[4] Univ Jaume 1, Castellon de La Plana - Spain
Número total de Afiliações: 4
|
| Tipo de documento: | Artigo Científico |
| Fonte: | RSC ADVANCES; v. 10, n. 51, p. 30640-30649, AUG 19 2020. |
| Citações Web of Science: | 0 |
| Resumo | |
Over the years, the possibility of using solar radiation in photocatalysis or photodegradation processes has attracted remarkable interest from scientists around the world. In such processes, due to its electronic properties, Ag(3)PO(4)is one of the most important semiconductors. This work delves into the photocatalytic activity, stability, and reactivity of Ag(3)PO(4)surfaces by comparing plane waves with projector augmented wave and localized Gaussian basis set simulations, at the atomic level. The results indicate that the (110) surface, in agreement with previous experimental reports, displays the most suitable characteristics for photocatalytic activity due to its high reactivity,i.e.the presence of a large amount of undercoordinated Ag cations and a high value work function. Beyond the innovative results, this work shows a good synergy between both kinds of DFT approaches. (AU) | |
| Processo FAPESP: | 13/07296-2 - CDMF - Centro de Desenvolvimento de Materiais Funcionais |
| Beneficiário: | Elson Longo da Silva |
| Modalidade de apoio: | Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs |
| Processo FAPESP: | 16/23891-6 - Modelagem computacional da matéria condensada |
| Beneficiário: | Alex Antonelli |
| Modalidade de apoio: | Auxílio à Pesquisa - Temático |
| Processo FAPESP: | 20/03780-0 - Estudo teórico-computacional de materiais semicondutores com potencial fotocatalítico |
| Beneficiário: | Luis Henrique da Silveira Lacerda |
| Modalidade de apoio: | Bolsas no Brasil - Pós-Doutorado |