LAUSR

ABSTRACT Metal-free catalysts have attracted more attention due to their highly active in catalytic oxidation reactions. The electronic structure and catalytic property of BC3 sheet are investigated by using first-principles calculations. It is found that the BC3 sheet as the active surface can effectively regulate the adsorptive stability of reactive gases. Besides, the possible reaction processes for CO oxidation on the BC3 sheet are comparably analysed through different reaction mechanisms, which include the Eley–Rideal (ER), Langmuir–Hinshelwood (LH) and termolecular Eley–Rideal (TER). In the CO oxidation reactions, the decomposition of O2 molecule as the starting state (0.40 eV) is an energetically more favourable process than those of other processes, the Eley–Rideal (ER) reactions (2Oads+2CO→CO2) are more prone to take place with lower energy barriers (< 0.20 eV) on the BC3 sheet. These results provide an important guidance on exploring the highly efficiency metal-free catalyst for CO oxidation. GRAPHICAL ABSTRACT