First-principles design of highly-efficient earth-abundant electrocatalysts for hydrogen evolution reaction: TiF3 and its analogs

Hydrogen evolution reaction (HER) plays an important role in water splitting to produce hydrogen. The high price of precious platinum-based catalysts that are the best HER electrocatalysts by now hampers the commercial application. Low-cost, earth-abundant and highly-efficient HER electrocatalysts are thus long-desired. On the basis of first-principles calculations, we investigated the HER electrocatalytic performance of the non-precious TiF3 and its analogs. Our calculations showed that TiF3 and WO3 can serve as efficient HER electrocatalysts with the overpotentials comparable to those of the platinum-based catalysts. To uncover the origins of electrocatalytic performance, we established a relationship between the surface adsorption ability of a material and its electronic structure. The low HER overpotentials, unique porous structure and high abundance in earth make these materials promising candidates for high-performance HER electrocatalysts.