| Full text | |
| Author(s): |
de Oliveira, Marisa Carvalho
;
Longo, Elson
;
Ribeiro, Renan A. P.
;
Lemos, Samantha C. S.
;
Andres, Juan
;
Gracia, Lourdes
Total Authors: 6
|
| Document type: | Journal article |
| Source: | COMPUTATIONAL MATERIALS SCIENCE; v. 246, p. 14-pg., 2024-09-20. |
| Abstract | |
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) | |
| 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: | 22/16840-7 - ROS generation and enhanced biocide activity of AgNbO3 semiconductor: an in-depth theoretical perspective |
| Grantee: | Marisa Carvalho de Oliveira |
| Support Opportunities: | Scholarships abroad - Research Internship - Post-doctor |
| FAPESP's process: | 21/01651-1 - CDMF - Functional Materials Development Center: theoretical study of multifunctional materials with potential antiviral application |
| Grantee: | Marisa Carvalho de Oliveira |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |