Recent theoretical progress in the development of photoanode materials for solar water splitting photoelectrochemical cells

The search for earth-abundant materials that can be used in solar water splitting cells remains an important goal for affordable and environmentally friendly methods for energy conversion and storage. The stability of photoelectrodes in solar water splitting cells is a major challenge in the development of efficient photoelectrodes. This article reviews state-of-the-art theoretical research activities mainly based on density functional theory (DFT) calculations in the development of efficient photoanode materials, focusing on the scientific and technological possibilities offered by photoanode materials, such as BiVO4, alpha-Fe2O3, WO3, TaON and Ta3N5. We start with a brief introduction to exploring suitable photoanode materials as well as optimizing their energy band configurations for specific applications. This introduction section is followed by the basic theory of photocatalysis. Finally, we discuss the current theoretical progress in the development of photoanode materials according to the DFT results available in the literature to date. This review also highlights crucial issues that should be addressed in future research activities in the summary and outlook section.