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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Unraveling the relationship between exposed surfaces and the photocatalytic activity of Ag3PO4: an in-depth theoretical investigation

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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