Factors affecting adsorption and reduction of nitric oxide on copper-based catalysts

Abstract

The electrocatalytic nitrate reduction reaction (NO3RR) has received a lot of attention in terms of experimental and research, of which nitric oxide (NO) is a key intermediate in determining the final product. Recent studies demonstrated that copper (Cu) or Cu oxides were excellent catalysts that reinforce the adsorption strength of NO and show high yields in ammonia (NH3) synthesis. In this study, the factors affecting the adsorption and reduction of NO on Cu-based catalysts are identified, and propose the catalyst with high selectivity of the final product. Using the density functional theory (DFT), the performance of adsorption and reduction of NO on Cu-based catalysts was examined through adsorption energy and Gibbs free energy, and as a result, it was shown that the valence states and the crystal facets play an important role. In addition, I found that pH had a significant impact on the competition between nitric oxide reduction reaction (NORR) and hydrogen evolution reaction (HER), and found a pH range with high activity of NORR on each copper-based catalyst.