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 H-2 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.

Automated summary

The study focuses on tuning the activity of usually inert MXenes via anchored metal atoms to facilitate hydrogen evolution under alkaline conditions. Fe anchored on V2CO2, Mn on Ti2CO2 and V2CO2, and Ir on Nb2CO2 are the most promising candidates for low and facile H2O dissociation.