Catalytic Mechanism of CO Oxidation on Three‐Silicon‐Doped Hexagonal Boron Nitride

Abstract Doped nanomaterials show extremely high atom efficiency, low cost, high stability and activity for CO oxidation, bridging the gap between homogeneous and heterogeneous catalysis. The catalytic mechanism of CO oxidation on three‐silicon‐doped h‐BN is reported. The adsorption of O₂ is more advantageous than CO. The electron transfer from the dopant activates the adsorbed O₂ and initiates the following CO oxidation. The oxidation process includes O₂ adsorption, electron transfer, CO adsorption, oxygen transfer, and CO₂ desorption. The energy barriers for the generation of two CO₂ molecules in N vacancy dopant are 0.50 and 0.33 eV, respectively. The enhanced catalytic performance indicates that three‐silicon‐doped h‐BN has potential applications to fabricate low cost and high activity BN‐based metal‐free catalysts.