The Reactions of Carbon Monoxide Catalytic Oxidation on Ti and Zr-embedded Graphene, a DFT Study

Jiawe JIANG, Fengming XIE, Jiyu TANG, Jis LU, Guoliang DAI, Gangling CHEN

Abstract


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.


Keywords


DFT; NBO; titanium; zirconium; graphene

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Print ISSN: 1392–1320
Online ISSN: 2029–7289