Isomerization of n-butane on Pt (100): Monomolecular mechanism investigation

Autor:	D. Randrianasoloharisoa, J. C. Parlebas, C. Demangeat, F. Lahatra Razafindramisa, A. Rakotomahevitra, T. Dintzer, P. Légaré, F. Garin
Rok vydání:	2010
Předmět:	Hydrogen Hydrogen bond Chemistry chemistry.chemical_element Butane Surfaces and Interfaces Condensed Matter Physics Photochemistry Surfaces Coatings and Films chemistry.chemical_compound Materials Chemistry Isobutane Density functional theory Thin film Platinum Isomerization
Zdroj:	Surface Science. 604:1040-1043
ISSN:	0039-6028
DOI:	10.1016/j.susc.2010.03.018
Popis:	Density Functional Theory calculations have been performed on a skeletal isomerization of n-butane into isobutane in the absence and presence of hydrogen on a Pt (100) ultra thin film. A pathway implying monomolecular mechanism for the isomerization is assumed. A cyclic type mechanism is induced by the absence of hydrogen while a bond-shift mechanism is favored by its presence. Also, the presence of hydrogen facilitates isomerization by decreasing the energy barrier from 3.41 eV to 2.77 eV. The platinum thin film surface essentially acts as a hydrogen attractor. Afterwards the internal rearrangement of atoms of the activated hydrocarbons results in isomerization.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d79375bfc4f047b54c69203cbc2d558f https://doi.org/10.1016/j.susc.2010.03.018 Zobrazit plný text záznamu Full Text from ScienceDirect