The Reactions of Carbon Monoxide Catalytic Oxidation on Ti and Zr-embedded Graphene, a DFT Study
Journal Title: Materials Science-Medžiagotyra - Year 2019, Vol 25, Issue 2
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.
Authors and Affiliations
Fengming XIE, Jiawei JIANG, Jiyu TANG, Jia LU, Guoliang DAI, Gangling CHEN
Keywords
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- EP ID EP581451
- DOI 10.5755/j01.ms.25.2.19437
- Views 71
- Downloads 0
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