科研之友
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摘要
Transition metals (TMs) have been widelyemployed to realize various electrocatalytic applications of pristinematerials. Herein, via density functional theory (DFT), thepotential for the hydrogen evolution reaction (HER) of all singleTMs embedded in Ti2N was screened. Our results show thatembedded single TMs can tune the hydrogen adsorption with avolcano-like tendency, and Mo-Ti2N stands out with an optimalGibbs free energy (Delta GH)of-0.097 eV. This can be furtherimproved with an optimal Delta GHclose to thermal neutrality byapplying 1.2% tensile strain to Mo-Ti2N, and the excellentexchange current density exceeds that of most conventional metal catalysts. The chemical nature of the Mo-H bond under strainwas analyzed by revealing the changes in internal electronic structure and establishing the relationship with adsorption energy. Theresults reveal the bonding mechanisms to clearly show that a single TM atom embedded in Ti2N such as Mo-Ti2N is a feasibleelectrocatalyst for HER
