Strain engineering of two-dimensional piezophotocatalytic materials for improved hydrogen evolution reaction
Transition metal dichalcogenide (TMDC) monolayers exhibit great photocatalytic performances and tunabilities. By using first-principles simulations based on density functional theory, we demonstrate here that external electric bias can be employed to further improve the photocatalytic hydrogen produ...
| Autores: | , , |
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| Tipo de documento: | artigo |
| Data de publicação: | 2022 |
| País: | España |
| Recursos: | Universitat Politècnica de Catalunya (UPC) |
| Repositório: | UPCommons. Portal del coneixement obert de la UPC |
| Idioma: | inglês |
| OAI Identifier: | oai:upcommons.upc.edu:2117/386286 |
| Acesso em linha: | https://hdl.handle.net/2117/386286 https://dx.doi.org/10.1021/acssuschemeng.2c05838 |
| Access Level: | Acceso aberto |
| Palavra-chave: | Strain theory (Chemistry) Piezo-photocatalysis Transition metal dichalcogenides Strain engineering Hydrogen production Density functional theory Àrees temàtiques de la UPC::Física |
| Resumo: | Transition metal dichalcogenide (TMDC) monolayers exhibit great photocatalytic performances and tunabilities. By using first-principles simulations based on density functional theory, we demonstrate here that external electric bias can be employed to further improve the photocatalytic hydrogen production efficiencies of the six AB2 (A = Mo, W and B = S, Se, Te) TMDC monolayers since these are influenced by their piezoelectric response. In particular, when subjected to a proper amount of electrically induced tensile biaxial strain, most TMDC monolayers turn into potentially ideal photocatalysts toward the hydrogen evolution reaction (HER). The beneficial effects of introducing tensile biaxial strain on the TMDC monolayers are not limited to the reduction of the band gap and proper adjustment of the band edge positions; the concomitant hydrogen adsorption free energies are also modified in such a way that the HER reaction is noticeably favored. |
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