Understanding the Photocatalytic Activity of La₅Ti₂AgS₅O₇ and La₅Ti₂CuS₅O₇ for Green Hydrogen Production: Computational Insights.

ABSTRACT: Green production of hydrogen is possible with photocatalytic water splitting, where hydrogen is produced while water is reduced by using energy derived from light. In this study, density functional theory (DFT) is employed to gain insights into the photocatalytic performance of La₅Ti₂AgS₅O₇ and La₅Ti₂CuS₅O₇-two emerging candidate materials for water splitting. The electronic structure of both bulk materials was calculated by using hybrid DFT, which indicated the band gaps and charge carrier effective masses are suitable for photocatalytic water splitting. Notably, the unique one-dimensional octahedral TiO _x S_6-x and tetragonal MS₄ channels formed provide a

SUBMITTER: Brlec K 

PROVIDER: S-EPMC8889536 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature