Active Site Ensembles on Ni2P Surfaces Tune Electrocatalytic Nitrate Reduction Selectivity

Active site ensembles on transition metal phosphides tune the selectivity of the nitrate reduction reaction and mitigate competing hydrogen evolution. Using Ni2P nanocrystals as a case study, we demonstrate evidence of a competitive Langmuir-Hinshelwood reaction mechanism that involves the co-adsorption of both H* and NOx* intermediates and the impact of co-adsorption on intermediate binding energetics and reaction selectivity toward NH3.