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Swift hopping gallium over [AlO 4 ] − tetrahedra in Ga/ZSM‐5: A DFT study
Author(s) -
Kusmin Ilya V.,
Zhidomirov Georgy M.,
Solkan Vitaly N.
Publication year - 2007
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.21339
Subject(s) - gallium , tetrahedron , density functional theory , cationic polymerization , chemistry , zeolite , crystallography , activation energy , cluster (spacecraft) , gallium phosphide , catalysis , computational chemistry , physics , condensed matter physics , organic chemistry , computer science , programming language
Density functional theory calculations were carried out to investigate gallium species (Ga + , [GaH 2 ] + , and [GaO] + ) stabilization in Ga‐exchanged HZSM‐5, using cluster modeling approach. Three isomeric gallium positions over [AlO 4 ] − zeolite fragment at T12 position were found. These isomers are turning into each over with low activation energy barrier and gallium fragment revolves around [AlO 4 ] − tetrahedron by hopping between cationic positions. Activation energies of gallium fragment hopping were computed and compared for different gallium containing cations. Those barriers were found to be times less than the activation energies of catalytic processes on gallium‐exchanged zeolite. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007