Activating Inert MXenes for Hydrogen Evolution Reaction via Anchored Metal Centers

Hydrogen evolution under alkaline conditions is still a challenge, due to the lack of active and cheap cathode materials. The reaction is controlled by the kinetics of water molecules dissociation, along with a balance between OH* desorption and H* recombination steps. The focus in this study is to investigate pathways to tune the activity of—the usually inert—MXenes via anchored metal atoms, which can act as active centers to facilitate the dissociation of water and the subsequent release of H₂ molecules. The most promising candidates are Fe anchored on V₂CO₂, Mn on Ti₂CO₂ and V₂CO₂ and Ir on Nb₂CO₂. These materials display low and facile H₂O dissociation, with barriers as low as 0.25 eV in some cases, and favorable OH* desorption steps.