The role of overlayered nitride electro-materials for N2 reduction to ammonia

Following our previous report on N 2 reduction reaction (NRR) the surface of nitrides, we investigated influence incorporation titanium nitride as a stable and inactive-NRR material into structure DFT-predicted NRR-active surfaces chromium, vanadium, niobium, zirconium nitrides. The outcome density functional theory (DFT) based analyses suggests that combination with vanadium can enhance potential-determining step up to 20% compared pure while maintaining similar number proton-electron transfer steps for formation two ammonia molecules. chromium is expected be more pronounced rate-determining associated nitrogen adsorption vacancy regeneration catalyst improves by around 90% nitride. This effect niobium is, however, negative becomes larger case nitride, pathway changes from hydrogen evolution These results not only encourage experimentalists explore these overlayered structures further in experiments, but it also opens avenue considering alloys dopants nitrides via both modelling experiments.