TY - JOUR
T1 - Conversion of unsaturated hydrocarbons
T2 - 242nd ACS National Meeting and Exposition
AU - Aleksandrov, Hristiyan A.
AU - Moskaleva, Lyudmila V.
AU - Zhao, Zhi Jian
AU - Basaran, Duygu
AU - Chen, Zhao Xu
AU - Mei, Donghai
AU - Rösch, Notker
PY - 2011
Y1 - 2011
N2 - An important factor in the efficient and economic use of diesel fuels is a high cetane number which can be achieved by selective ring-opening reactions. As a model system, transformations of ethylene on transition metal surfaces were studied computationally. The reactivity of alkenes on transition metal catalysts is a determining factor in the overall conversion of adsorbed hydrocarbons, while ethylene is a prototypical system for studying reactions of alkenes on metal surfaces. As a step towards understanding the reactions of unsaturated hydrocarbons on metal surfaces, we studied the evolution of ethylene on Pd and Pt using a method based on Density Functional Theory in combination with kinetic Monte Carlo (kMC) simulations. We explored elementary hydrogenation/ dehydrogenation steps as well as the H-shift reactions of a series of ethylene-derived species. We clarified the detailed mechanism of ethylene conversion to ethylidyne. Surface coverage was found to affect crucial reaction barriers. Apparent activation barriers determined from kMC modeling were found to agree well with experimental results.
AB - An important factor in the efficient and economic use of diesel fuels is a high cetane number which can be achieved by selective ring-opening reactions. As a model system, transformations of ethylene on transition metal surfaces were studied computationally. The reactivity of alkenes on transition metal catalysts is a determining factor in the overall conversion of adsorbed hydrocarbons, while ethylene is a prototypical system for studying reactions of alkenes on metal surfaces. As a step towards understanding the reactions of unsaturated hydrocarbons on metal surfaces, we studied the evolution of ethylene on Pd and Pt using a method based on Density Functional Theory in combination with kinetic Monte Carlo (kMC) simulations. We explored elementary hydrogenation/ dehydrogenation steps as well as the H-shift reactions of a series of ethylene-derived species. We clarified the detailed mechanism of ethylene conversion to ethylidyne. Surface coverage was found to affect crucial reaction barriers. Apparent activation barriers determined from kMC modeling were found to agree well with experimental results.
UR - http://www.scopus.com/inward/record.url?scp=84861056184&partnerID=8YFLogxK
M3 - Conference article
AN - SCOPUS:84861056184
SN - 0065-7727
JO - ACS National Meeting Book of Abstracts
JF - ACS National Meeting Book of Abstracts
Y2 - 28 August 2011 through 1 September 2011
ER -