PNNL

Abstract

Active site ensembles on transition metal phosphides can 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 nitrate reduction reaction mechanism that involves the co-adsorption of both H* and NOx* intermediates and the impact co-adsorption has on intermediate binding energetics and reaction selectivity toward NH3.