title: First-principles calculations of adsorption and dehydrogenation of trans-2-butene molecule on Pd(110) surface.
abstract: 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.
authors.affiliation: Hefei National Laboratory for Physical Science at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.
authors.forename: Qiang
authors.initials: Q
authors.lastname: Fu
authors.forename: Jinlong
authors.initials: J
authors.lastname: Yang
authors.forename: Yi
authors.initials: Y
authors.lastname: Luo
mesh_terms: D000327:Adsorption; D000475:Alkenes / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D010165:Palladium / Q000737:chemistry*
chemical_list: D000475:Alkenes; D010165:Palladium; D006859:Hydrogen; C021639:2-butene