CO catalytic oxidation on iron-embedded hexagonal boron nitride sheet

Using first-principles density functional theory, we have investigated the catalytic oxidation of CO on Fe-embedded hexagonal boron nitride (h-BN) sheet. Fe atom can be constrained at a boron vacancy site of h-BN sheet with a high diffusion barrier (3.70 eV), and effectively activate the adsorbed O2 molecule. The reactions between the adsorbed O2 with CO via both Langmuir–Hinshelwood and Eley–Rideal mechanisms were comparably studied. The reaction proceeds via the more favorable Eley–Rideal mechanism with a two-step route (CO + O2 → CO2 + O and CO + O → CO2). The energy barriers are 0.56 and 0.61 eV, respectively.