LiXO2(X = Co, Rh, Ir) and solar light photocatalytic water splitting for hydrogen generation

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.