The Reactions of Carbon Monoxide Catalytic Oxidation on Ti and Zr-embedded Graphene, a DFT Study
Keywords:DFT, NBO, titanium, zirconium, graphene
Density functional theory (DFT) calculations have been performed to explore the mechanistic aspects of the catalytic oxidation of CO over Ti and Zr-embedded graphene. The present results show that the title reactions start with the activation of an oxygen molecule as: O2 → O2act. The CO oxidation over the catalyst surface proceeds through the following elementary steps: (a) O2act + CO → CO2 + Oads; (b) Oads + CO → CO2. Both the Ti and Zr-embedded graphene show good catalytic activity toward the CO oxidation via the ER mechanism with a three-step route. The present results may be helpful in understanding the mechanism of CO oxidation over metal-decorated graphene and further experimental design of low-cost catalyst in CO emission.
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