Mechanism of CO2 Reforming of CH4 on a Pt4/ZrO2(101) Surface: A Density Functional Theory Study
1Key Laboratory of Plant Resources and Chemistry in Arid Regions, Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences , Urumqi 830011, China.
Abstract:
The reaction mechanism for CO2 reforming of CH4 on tetragonal ZrO2(101)-supported Pt4 is investigated using the density functional theory method with the periodic slab model. We search and explore two elementary reaction pathways for CO2/CH4 reforming and finally determine the most energetically favorable route through potential energy surface analysis. The key intermediate and rate-determining step are also identified. Our results indicate that the ZrO2 support plays an essential role in the activity of the catalyst in the CO2/CH4 reforming reaction and that it provides a unique adsorption site for CO2, the key to the formation of carbonate and formate species, which could not be realized on the Pt4 cluster and some other supports.
Related Concept Videos
Heterogeneous Catalysis
Catalysis
Reduction of Alkenes: Catalytic Hydrogenation
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...
Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation


