A theoretical study of CH4 dissociation on Pt(1 0 0) surface |
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| Authors: | P.S. Moussounda G. Rakotovelo |
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| Affiliation: | a Groupe de Simulations Numériques en Magnétisme et Catalyse, Département de Physique, Faculté des Sciences, Université Marien Ngouabi, BP 69, Brazzaville, Congo
b Laboratoire des Matériaux, Surfaces et Procédés pour la Catalyse (LMSPC)1LMSPC is partner of the European Laboratory for Catalysis and Surface Science (ELCASS).1, UMR 7515, CNRS-ECPM, Université Louis Pasteur, 25 rue Becquerel-67087, Strasbourg Cedex 2, France |
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| Abstract: | Density functional theory calculations have been performed on the adsorption of H and CH3, and the dissociation of CH4 on Pt(1 0 0) surface. It was found that H was adsorbed on the top and bridge sites, while CH3 was adsorbed only on the top site. The coadsorption of methyl and hydrogen which has also been investigated shows that the interaction between the two adsorbates is stabilising. In addition, two distinct pathways were explored, differing by the initial adsorbed state of CH4. They converge readily to the same transition state corresponding to an activation energy value of 0.53 eV. These results compare favourably with existing data in the literature for Pt(1 1 1) and Pt(1 1 0). |
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| Keywords: | Platinum Density functional calculations Methane Hydrogen Methyl |
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