Ag-doped SrTiO3: Enhanced water splitting for hydrogen production

• Autor(a) principal: Azevedo, Sergio A. [UNESP]
• Data de Publicação: 2024
• Outros Autores: Laranjeira, José A.S. [UNESP], Silva, Jeronimo F. [UNESP], Longo, Elson, Sambrano, Julio R. [UNESP]
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Institucional da UNESP
• Texto Completo: http://dx.doi.org/10.1016/j.ijhydene.2024.06.311; https://hdl.handle.net/11449/298950
• topic: Ag-doping; H2 production; Plasmonic effect; SrTiO3; Water-splitting

This study investigates the effect of Ag-doping on the (001) surface of SrTiO3 (STO) to enhance hydrogen production via water-splitting employing density functional theory (DFT) simulations. It was found that the heterolytic water dissociation on Ag-doped (001)-STO occurs via a first-order reaction with an energy barrier of 5.74 kJ/mol, representing a reduction of 94% compared to undoped (001)-STO. The Gibbs free energy of H2 formation catalyzed by Ag-doped (001)-STO is approximately −302 kJ/mol, indicating the spontaneity of this process. Additionally, the surface band gap energy decreases by ∼2 eV after water-splitting, suggesting charge transfer from the Ag-doped STO to the water and leading to new electron-hole recombination states. This research underscores the potential of Ag-doping in enhancing the efficiency of hydrogen production through water-splitting, contributing to the development of greener and more efficient energy technologies.