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6968102 
Journal Article 
Density functional theory study on catalytic dehydrogenation of methylcyclohexane on Pt(111) 
Chen, F; Huang, Y; Mi, C; Wu, Kui; Wang, W; Li, W; Yang, Y; , 
2020 
Yes 
International Journal of Hydrogen Energy
ISSN: 0360-3199 
PERGAMON-ELSEVIER SCIENCE LTD 
OXFORD 
6727-6737 
WOS:000519652800063 
Density Functional Theory (DFT) method was used to study the step-by-step dehydrogenation of methylcyclohexane (MCH) to toluene on a Pt(111) surface to understand adsorption properties of the reactants, intermediates and the products involved. The results indicate that dehydrogenation occurs preferentially in the para position. Methylcyclohexane is a saturated molecule and its adsorption on the surface of Pt(111) falls into the category of physical adsorption. 4-methyl-cyclohexene and methyl-cyclohexadiene are the most likely dehydrogenation intermediates. The C-C bond on the six-membered ring has a significant shrinkage after the dehydrogenation reaction. The highest energy barrier of 32.46 kcal/mol is calculated for the first dehydrogenation step, which may potentially be the rate-determining step for the entire reaction network. These are consistent with the experimental results. (C) 2019 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.