Feasibility of Mo atom anchoring in h-BP monolayer for electric reduction of NO molecule

Abstract

The electroreduction of nitric oxide (NO) has significant potential for eliminating NO and synthesizing ammonia (NH3). It is a highly sought-after and challenging process to discover a stable, cost-effective and efficient catalyst for electrocatalytic reduction of toxic NO to NH3. Density functional theory (DFT) is implemented to investigate the feasibility of Mo atom anchoring in h-BP monolayer as a single-atom catalyst (SAC) for electroreduction of NO molecule. The Mo@P3 substrate can spontaneously adsorb NO molecule and demonstrate remarkable catalytic activity for NORR, with a fairly low overpotential of 0.27 V via the O-distal and O-alternating mechanisms. The catalyst effectively suppresses competitive the HER, exhibiting excellent performance in terms of both efficiency and selectivity for NORR. The excellent stability, effective NO adsorption capacity, high catalytic performance and optimal selectivity of synthetic NH3 are the reasons why Mo@P3 support can be used as a suitable NORR catalyst. This study provides a theoretical direction for the development of efficient NO catalysts while simultaneously introducing a novel mechanism for the production of NH3 by SACs at room temperature.