Theoretical identification of structural heterogeneities of divalent nickel active sites in NiMCM-41 nanoporous catalysts
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چکیده
منابع مشابه
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 ...
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ژورنال
عنوان ژورنال: Journal of Nanostructure in Chemistry
سال: 2016
ISSN: 2008-9244,2193-8865
DOI: 10.1007/s40097-016-0208-z