| Texto completo | |
| Autor(es): |
de Oliveira, Marisa Carvalho
;
Longo, Elson
;
Ribeiro, Renan A. P.
;
Lemos, Samantha C. S.
;
Andres, Juan
;
Gracia, Lourdes
Número total de Autores: 6
|
| Tipo de documento: | Artigo Científico |
| Fonte: | COMPUTATIONAL MATERIALS SCIENCE; v. 246, p. 14-pg., 2024-09-20. |
| Resumo | |
In this work, DFT calculations have been employed to delve into the structural, electronic, and optical properties of low-index (010), (100), (101), (110), (011), and (114) surfaces of AgNbO3. Wulff construction was used to predict the available morphologies of this material and their transformations, which were matched with the experimental images obtained by electron microscopy to support our findings. Our data indicate that the undercoordinated O anions and Ag and Nb cations on these surfaces act as frustrated Lewis base and acid pairs, respectively, to control their structure and electronic properties. These sites at the (110) and (010) selectively bind H2O and O-2 molecules, opening an energetically favorable pathway for the dissociation of H2O to enhance the initial stages of the formation of reactive oxygen species, & sdot;OH, & sdot;O-2(-) and & sdot;OOH radicals, which adsorbed strongly on both surfaces within a simplified model. Overall, the results demonstrate that careful consideration of the impacts of surface chemistry on the behavior of AgNbO3 surfaces is required to further understand and tailor the reactivity based on the generation of these highly reactive species. (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: | 22/16840-7 - Geração de ROS e atividade biocida superior do semicondutor AgNbO3: uma perspectiva teórica aprofundada |
| Beneficiário: | Marisa Carvalho de Oliveira |
| Modalidade de apoio: | Bolsas no Exterior - Estágio de Pesquisa - Pós-Doutorado |
| Processo FAPESP: | 21/01651-1 - CDMF - Centro de Desenvolvimento de Materiais Funcionais: estudo teórico de materiais multifuncionais com potencial aplicação antiviral |
| Beneficiário: | Marisa Carvalho de Oliveira |
| Modalidade de apoio: | Bolsas no Brasil - Pós-Doutorado |