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Reactions of H 2 , CH 4 , C 2 H 6 , and C 3 H 8 with [(MgO) n ] + Clusters Studied by Density Functional Theory
Author(s) -
Kwapien Karolina,
Sierka Marek,
Döbler Jens,
Sauer Joachim
Publication year - 2010
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.201000118
Subject(s) - reactivity (psychology) , density functional theory , chemistry , hydrogen , basis set , cluster (spacecraft) , oxide , metal , hydrogen atom abstraction , crystallography , inorganic chemistry , analytical chemistry (journal) , computational chemistry , medicine , alternative medicine , organic chemistry , pathology , computer science , programming language , chromatography
Abstract The reactions of CH 4 with [(MgO) n ] + cluster cations ( n =1–5, or 7) and those of C 2 H 6 and C 3 H 8 with [(MgO) 2 ] + are studied by density functional theory (B3LYP functional/TZVP basis set). Comparison with CCSD(T) calculations shows that these results are affected by errors between −6.5 and +5.1 kJ mol −1 . The barriers of −26.1 and −27.0 kJ mol −1 predicted for CH 4 /(MgO) + and C 3 H 8 /[(MgO) 2 ] + , respectively, are in agreement with the observed hydrogen abstraction reaction. The reactions of H 2 with [(MgO) n ] + cluster cations are studied for comparison, and the energy of hydrogenation is considered as reactivity descriptor for the metal oxide clusters in this type of reaction.