NiRu–Mo2Ti2C3O2 as an efficient catalyst for alkaline hydrogen evolution reactions: the role of bimetallic site interactions in promoting Volmer-step kinetics†
Abstract
The Volmer step in alkaline hydrogen evolution reactions (HERs), which supplies H* to the following steps by cleaving H–O–H bonds, is considered the rate-determining step of the overall reaction. The Volmer step involves water dissociation and adsorbed hydroxyl (*OH) desorption; Ru-based catalysts display a compelling water dissociation process in an alkaline HER. Unfortunately, the strong affinity of Ru for *OH blocks the active sites, resulting in unsatisfactory performance during HER processes. Hence, this study investigates a series of key descriptors (ΔG*H2O, ΔG*H–OH, ΔG*H, and ΔG*OH) of TM (Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, or Pt)–Ru/Mo2Ti2C3O2 to systematically explore the effects of bimetallic site interactions on the kinetics of the Volmer step. The results indicate that bimetallic catalysts effectively reduced the strong adsorption of *OH on Ru sites; especially, the NiRu diatomic state shows the highest electron-donating ability, which promoted the smooth migration of *OH from Ru sites to Ni sites. Therefore, Ru, Ni and MXenes are suitable to serve as water adsorption and dissociation sites, *OH desorption sites, and H2 release sites, respectively. Ultimately, NiRu/Mo2Ti2C3O2 promotes Volmer kinetics and has the potential to improve alkaline HERs. This work provides theoretical support for the construction of synergistic MXene-based diatomic catalysts and their wide application in the field of alkaline HERs.
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