Catalytic CO Oxidation by Single Atom Catalysts of Transition Metal-doped χ3-Borophene: A First Principles Study

Density functional theory was used to investigate the effect of χ3-borophene-based single atom catalysts for CO oxidation. Eley-Rideal (ER) and Langmuir-Hinshelwood (LH) mechanisms were investigated to explore the catalytic oxidation activity of CO molecules in the presence of single atom catalysts. Our calculations indicate that [email protected]χ3 and [email protected]χ3 have good catalytic oxidation effects for CO oxidation with energy barriers of 0.64 eV and 0.62 eV, respectively. Density functional theory was used to investigate the effect of 3d transition metal-doped χ3-borophene single atom catalysts for CO oxidation. Our calculations indicate that [email protected]χ3 and [email protected]χ3 have good catalytic oxidation effects for CO oxidation.