| Full text | |
| Author(s): |
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]
Total Authors: 6
|
| Affiliation: | [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
Total Affiliations: 4
|
| Document type: | Journal article |
| Source: | RSC ADVANCES; v. 10, n. 51, p. 30640-30649, AUG 19 2020. |
| Web of Science Citations: | 0 |
| Abstract | |
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) | |
| FAPESP's process: | 13/07296-2 - CDMF - Center for the Development of Functional Materials |
| Grantee: | Elson Longo da Silva |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |
| FAPESP's process: | 16/23891-6 - Computer modeling of condensed matter |
| Grantee: | Alex Antonelli |
| Support Opportunities: | Research Projects - Thematic Grants |
| FAPESP's process: | 20/03780-0 - Theoretical and computational studies of semiconductor materials with photocatalytic potential |
| Grantee: | Luis Henrique da Silveira Lacerda |
| Support Opportunities: | Scholarships in Brazil - Post-Doctorate |