Abstract
NO electrocatalytic reduction (NOER) is an efficient and sustainable way to eliminate NO harmful gas and synthesis NH3. However, finding suitable catalysts for the catalytic reduction of NO to NH3 and improving the catalytic activity of NOER is one of the challenges to be overcome at present. Hence, the potentials of 10 transition-metal (TM) atoms doped in the Pt (100) surface as efficient and sustainable NOER catalysts are systematically studied by using first-principles calculation. The mechanisms of NOER were explored by calculating the Gibbs free energy. The results showed that Ti/Cr/Co/Ni-Pt has the excellent NOER catalytic activity, and there is better selectivity than hydrogen evolution reaction (HER) for Ti/Co/Ni-Pt systems. According to results of limiting potential, Ni-Pt exhibits high activity and selectivity for NOER towards NH3 synthesis. Furthermore, we also studied the mechanisms of NO conversion to N2O and N2 on Ti/Cr/Co/Ni-Pt systems under high NO coverage. It provides an idea to realize controllable multi-product on Pt - based catalyst.
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