CO oxidation over BC<sub>3</sub> nanosheet: a theoretical study
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Metal-free catalysts have attracted more attention due to their highly active in catalytic oxidation reactions. The electronic structure and catalytic property of BC<sub>3</sub> sheet are investigated by using first-principles calculations. It is found that the BC<sub>3</sub> sheet as the active surface can effectively regulate the adsorptive stability of reactive gases. Besides, the possible reaction processes for CO oxidation on the BC<sub>3</sub> 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 O<sub>2</sub> molecule as the starting state (0.40 eV) is an energetically more favourable process than those of other processes, the Eley–Rideal (ER) reactions (2O<sub>ads</sub>+2CO→CO<sub>2</sub>) are more prone to take place with lower energy barriers (3 sheet. These results provide an important guidance on exploring the highly efficiency metal-free catalyst for CO oxidation.
