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On the adsorption of hydrogen by supported transition‐metal catalysts and MgO
Author(s) -
Kunz A. Barry,
Guse M. P.,
Blint R. J.
Publication year - 2009
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.560100831
Subject(s) - catalysis , transition metal , dissociation (chemistry) , chemistry , valence (chemistry) , adsorption , metal , hydrogen , chemical physics , pairing , inorganic chemistry , hartree–fock method , computational chemistry , condensed matter physics , physics , organic chemistry , superconductivity
Many industrial catalysts consist of fine particles of transition metals bonded to substrates such as silica or alumina. These particles may be as few as 6‐12 atoms (in fact some sources believe that the essential catalytic unit may be as few as two transition‐metal atoms) in number. Such systems may catalyze a wide variety of reactions. The simplest reaction possible is the dissociation of H 2 . In this paper the interaction of hydrogen with supported transition‐metal catalysts is examined. Another system which dissociates H 2 is MgO when properly prepared. The active site for H 2 dissociation on an MgO surface is also examined and the behavior of MgO with that of a supported transition metal for H 2 dissociation is contrasted. All calculations are performed using a molecular cluster approach. The computational methods employed are the restricted Hartree‐Fock method, the unrestricted Hartree‐Fock method, and the generalized valence bond method in the perfect pairing limit.