First-principles calculations of adsorption and dehydrogenation of trans-2-butene molecule on Pd(110) surface
2009 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 131, no 15Article in journal (Refereed) Published
Adsorption and dehydrogenation processes of trans-2-butene molecule on the Pd(110) surface have been studied by density functional theory calculations. Different adsorption configurations of the reactant, the dehydrogenated product, and the most favorable reaction pathway have been determined. The calculated energy barrier agrees well with the value deduced from experiments. It is found that the reactant molecule must undergo a rotation before the C-H bond cleavage, and surface Pd atoms are involved in the dehydrogenation reaction through the formation of the Pd-C-H three-membered metallacycle. Our calculations have not only provided reliable interpretation for various experimental observations but also shed more light on the dynamics of the reaction processes.
Place, publisher, year, edition, pages
2009. Vol. 131, no 15
scanning tunneling microscope, total-energy calculations, wave, basis-set, ab-initio, 1, 3-butadiene, selectivity
IdentifiersURN: urn:nbn:se:kth:diva-18902DOI: 10.1063/1.3234419ISI: 000271219000039ScopusID: 2-s2.0-70449377193OAI: oai:DiVA.org:kth-18902DiVA: diva2:336949
QC 201005252010-08-052010-08-052011-05-24Bibliographically approved