Application of two-dimensional sandwich structure supported Pt single-atom catalysts in photocatalytic hydrogen evolution: A first-principles study

Using photocatalysis to produce hydrogen is a promising research area in the immediate future. This article intends to design photocatalysts of crystalline (amorphous) TiO₂/two-dimensional MoS₂ sandwich structure supporting singleatoms (SAs). After the effective mass, electrostatic potential, light absorption spectrum and other related properties were calculated, the analysis shows that catalysts with amorphous sandwich structure has excellent electron-hole separation ability, and precious metal SAs can adsord onto the amorphous sandwich structure stably. Except for the Pt@Amorphousr-TiO₂/MoS₂ sandwich structure single-atom catalysts (SACs), which is only active towards oxygen evolution, all the other interlayer catalysts are active for both photocatalytic hydrogen evolution and oxygen evolution.