Issue |
MATEC Web Conf.
Volume 67, 2016
International Symposium on Materials Application and Engineering (SMAE 2016)
|
|
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Article Number | 06102 | |
Number of page(s) | 6 | |
Section | Chapter 6 Materials Science | |
DOI | https://doi.org/10.1051/matecconf/20166706102 | |
Published online | 29 July 2016 |
A New Reforming Reaction Mechanism of Carbon Dioxide with Methane on Nano Scale Nickel catalyst
School of Chemistry and Chemical Engineering, University of South China, Hengyang Hunan, 421001, China
* Corresponding author: usclw2013@163.com
The reforming mechanism of CO2-CH4 on Nano scale Ni metal catalyst was investigated using the B3LYP density functional method and MP2/Lanl2dz method. It was found that the reaction include thirteen steps and the activation energy of each step was 44.7175, 200.4707, 171.0781, 307.2596, 124.5252, 330.7904, 593.9056, 177.5526, 226.6793, 277.789 2, 394.5525,399.5340 and 105.4115 kJ·mol−1. The rate determining step was the fourth step. The enthalpy value of each step was 31.6136, 106.7138, −104.2589, 79.9641, 93.5573,174.6 121, 259.6409, −141.9192, −439.9338, −265.4756, −208.3245, 131.6561 and −86.1765 kJ·mol−1.
© The Authors, published by EDP Sciences, 2016
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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