Mahboobeh Balar
Department of Chemistry, Karaj Branch, Islamic Azad University, P.O. Box 31485-313, Karaj, Iran
[ 1 ] - Influence of Surface Heterogeneities on Complexation of Ethylene with Active Sites of NiMCM-41 Nanocatalyst: A Density Functional Theory Study
Consecutive adsorption of ethylene molecules on different nanoclusters as representatives of the active sites of NiMCM-41 catalyst was investigated with respect to structural, topological, and energetic properties at the B3LYP/6-311+G* and M06/Def2-TZVP levels of theory. The dimeric adsorption of the ethylene molecules was found to be exothermic on all sites (adsorption enthalpies ranging from ...
نویسندگان همکار