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Theoretical study of ethene hydrogenation reaction on Ir 4 tetrahedral cluster
Author(s) -
Tsyshevsky Roman V.,
Garifzianova Guzel G.,
Aristov Ilia V.,
Shamov Alexander G.,
Khrapkovskii Grigorii M.
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22856
Subject(s) - chemistry , cluster (spacecraft) , basis set , tetrahedron , transition state , coupled cluster , molecule , adsorption , computational chemistry , hydrogen , crystallography , density functional theory , catalysis , organic chemistry , computer science , programming language
Hydrogenation reaction of ethene on free Ir 4 cluster was theoretically investigated using DFT B3LYP level of theory with LanL2Dz basis set. It was found that hydrogen molecule adsorption proceeded without an apparent transition state structure and the adsorption energy was predicted to be −93.7 kJ/mol. Two possible channel of hydrogenation reaction were investigated. Distortion of cluster frame and high values of activation energies make these channels unfavorable. It was shown that inclusion of magnesium oxide (MgO) support model in our calculations account for a considerable variation of geometric parameters of Ir 4 cluster. The bonding of a single carbon ligand to the supported tetrahedral Ir 4 cluster at the on‐top site was also modeled to probe changes in geometric parameters in comparison with unsupported cluster. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011