An overview of computational approaches utilized for analyzing water-splitting processes at two-dimensional photoelectrode materials

The highly efficient water electrolysis technique is promising for advancing alternative green hydrogen energy technology. Nonetheless, the practical applications of this technology are constrained by the need for electrocatalysts that exhibit high activity, low cost, and extended durability. Recently, computational chemistry has significantly contributed to the hunt for novel electrocatalysts by supplying the basic principles governing electron behaviour and making electrocatalyst performance predictions possible. This review concentrates explicitly on the creation of water-splitting catalysts that are made from 2D photoelectrode materials such as graphene, graphene carbon nitride, MXene, layered double hydroxides, hexagonal boron nitride, transition metal chalcogenides and perovskites. The exceptional electrical conductivity, increased specific surface area, and enhanced chemical stability of these electrode materials set them apart in energy storage applications. Further, this review summarises recent synthetic approaches employed to improve the electrocatalytic performance of catalysts. In addition, we have extensively elucidated the (photo)electrocatalytic water-splitting mechanism of 2D materials from theoretical and experimental perspectives. Ultimately, we examine the prospects, existing obstacles, and future advancements of 2D materials and their composites in the water-splitting process.