Theoretical Investigation of Mechanism by Oxidizing Material for Carbon Dioxide Reforming of Methane over Platinum Catalyst

Abstract:

The mechanism of CO2-CH4 reforming over supported Platinum catalyst was investigated using the B3LYP density functional method and other six methods. It was found that the reaction include two channels. There were three steps in every reaction channel, and the oxideizing material was the most important catalyst in every reaction channel. The activation energy of each step in the first reaction channel were 160.2395, 368.8722 and 195.9673 kJ•mol-1, and the enthalpy change of each step were –14.6319, –176.2305 and 17.8875 kJ•mol-1. The activation energy of each step in the second reaction channel were 129.3742, 368.8722 and 275.4919 kJ•mol-1, and the enthalpy change of each step were 97.7868, –176.2305 and –164.4861 kJ•mol-1. The rate determining step was the second step.

• Periodical: Advanced Materials Research (Volumes 560-561)
• Pages: 57-61
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.560-561.57
• Online since: August 2012
• Authors: Wen Yuan Xu, Wei Long, Rui Huan Du
• Keywords: CH₄-CO₂ Reforming, DFT, Theoretical Simulation

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