Theoretical screening and investigation on electrocatalytic nitrogen fixation of single transition metal atom supported by monolayer SnS2

Dispersing transition metal atoms on substrates is a novel approach to constructing (photo) electrocatalysts, which has received extensive attention in electrocatalytic nitrogen reduction reaction (NRR). Two-dimensional monolayer SnS2 is an easy-to-prepare, low-cost, and low-environmental pollution material. In this work, through first-principles calculation, fifteen transition metal atoms (TM = Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zr, Mo, Ru, Hf, Ta, W, Os) supported on monolayer SnS2 ([email protected]2), respectively, are investigated as an efficient NRR catalyst. The screening of the NRR catalyst is followed by a three-step method and our results indicate that a single W atom supported on top of the Sn atom of SnS2 ([email protected]2) has the best catalytic activity, with an over potential of 0.42 V along the distal pathway, which is much lower than the reported values based on SnS2. Moreover, the N2 adsorption on [email protected]2 is far superior to the hydrogen atom adsorption, which can inhibit the competitive side reaction effectively. Our results are helpful for the design of NRR catalysts based on SnS2 monolayer.