Single atom Pt supported by two-dimensional transition metal dichalcogenides for photocatalytic removal of harmful gases: A density functional theory study

Two-dimensional transition metal dichalcogenides (TMDs) has a broad application prospect in photocatalytic removal of harmful gases, but it is limited by the slow carrier separation efficiency. In order to improve the slow carrier dynamics, loading the TMDs with trace precious metals is an effective strategy. Thanks to the presence of precious metals, the recombination of electron and hole is inhibited. In this paper, the photocatalytic removal potential of single atom Pt supported by TMDs for harmful gases was discussed. Specifically, using density functional theory, it was found that Pt@2H-MoS 2 and Pt@2H-MoSe 2 possessed moderate bandgap widths, excellent stability and light absorption ability. Using CO, NO, SO and SO 2 as model harmful gases, it was proved that Pt@2H-MoS 2 and Pt@2H-MoSe 2 can realize the photocatalytic removal of harmful gases by charge transfer and molecular orbital hybridization analysis. The above calculations exhibit that Pt@2H-MoS 2 and Pt@2H-MoSe 2 photocatalysts with excellent activity and stability possess broad prospects for the removal of harmful gases. • The electronic structure of single atom Pt supported by TMDs was discussed. • Single atom Pt supported by TMDs exhibited high stability. • Single atom Pt supported by TMDs were found to have excellent photocatalytic activity. • The interaction between Pt supported by TMDs and harmful gases was analyzed.