Abstract
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 Fe@Bχ3 and Co@Bχ3 have good catalytic oxidation effects for CO oxidation with energy barriers of 0.64 eV and 0.62 eV, respectively.
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