A theoretical investigation of NO oxidation using single metal atom catalysts with boron nitride

Abstract

The principal pollutant, nonstop emitted, is nitric oxide (NO), organized with a small amount of nitrogen dioxide (NO2). A significant technology for their removal is their reaction with ammonia via choosy catalytic reduction with the momentous bottleneck for held catalysts being the high temperature vital for the catalytic activity (200–400 °C). Using first-principles theoretical approaches, the catalytic processes and bonding analyses of NO oxidation over transition metal (SAC) scattered on the boron nitride (BN) surface have been comprehensively examined. For isolated TM atom catalysts, BN is a good support. O2@TM-BN, NO@TM-BN, ON@TM-BN, 2NO@TM-BN, 2O2@TM-BN, and NO + O2@TM-BN configurations and the binding energies were calculated. In comparison to the other TM-SACs, V-/Cr-BN was originate to be the most gifted SAC for NO oxidation. It was discovered that at ambient temperatures, V-/Cr-BN SAC is precise volatile for NO oxidation, with squat stimulation barriers to the rate-determining stages for (V and Cr) Eley Rideal (0.25, 0.02, 0.12, and 0.19 eV), Langmuir Hinshelwood (0.73 and 0.55 eV), and Termolecular Eley-Rideal (0.41 and 0.30 eV) mechanisms. A comparative analysis of the results revealed that Cr-BN NO oxidation is additional auspicious than V-BN NO oxidation. These discoveries offer important insights into the development of exceedingly capable and selective dissimilar SACs for NO oxidation with TMs.