Favorable Role of the Metal-Support Perimeter Region in Electrochemical NH Synthesis: A Density Functional Theory Study on Ru/BaCeO.

The catalytic electrochemical synthesis of NH on Ru/BaCeO was investigated using density functional theory. The competition between NH formation and the hydrogen evolution reaction (HER) is a key for a high NH formation rate. Our calculations show that H adsorbs more strongly than N at the Ru particle moiety, while the adsorption of N is stronger than the H adsorption at the Ru/BaCeO perimeter, a model for the triple-phase boundary that is proposed to be an active site by experimental studies.