Alkali metal transition oxide LiCoO₂ has been successfully commercialized as a lithium-ion battery material, and some attention is paid to its homologous derivatives LiRhO₂ and LiIrO₂. However, the photocatalytic properties have not been explored yet for these compounds. Using the first-principles calculations, we carry out investigations on the electronic properties, light absorption, and mobility to understand the feasibility of LiXO₂(X = Co, Rh, Ir) for solar light photocatalytic hydrogen generation from water-splitting. The results show that the band edges of LiCoO₂ and LiRhO₂ meet the redox potential requirements of the water-splitting hydrogen evolution reaction. In addition, the enhanced absorptions of LiXO₂(X = Co, Rh, Ir) in the visible light range imply that they could well respond to solar light, while the significant difference in the mobilities of electrons or holes can strengthen spatial charge separation of the photoexcited electron-hole pairs. The solar-energy-to-hydrogen conversion efficiencies of LiCoO₂ and LiRhO₂ can reach 11.2% and 15.5%, respectively. The results support LiCoO₂ and LiRhO₂ as promising candidates for visible-light photocatalytic hydrogen production from water-splitting.

碱金属过渡氧化物LiCoO ₂作为锂离子电池材料已成功商业化，其同系衍生物LiRhO ₂和LiIrO ₂受到关注。然而，这些化合物的光催化性能尚未被探索。利用第一性原理计算，我们对电子特性、光吸收和迁移率进行了研究，以了解 LiXO ₂ (X = Co, Rh, Ir) 用于太阳能光催化水分解制氢的可行性。结果表明，LiCoO ₂和 LiRhO _{2的能带边缘}满足水分解析氢反应的氧化还原电位要求。此外，LiXO ₂ (X = Co, Rh, Ir) 在可见光范围内的吸收增强意味着它们可以很好地响应太阳光，而电子或空穴迁移率的显着差异可以加强空间电荷分离光激发的电子-空穴对。_{LiCoO 2}和LiRhO ₂的太阳能制氢效率分别可以达到11.2%和15.5%。该结果支持 LiCoO ₂和 LiRhO ₂作为可见光光催化水分解制氢的有希望的候选者。