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Stability of oxygen anions and hydrogen abstraction from methane on reduced SnO 2 (110) surface
Author(s) -
Yamaguchi Yoichi,
Nagasawa Yosuke,
Murakami Akinori,
Tabata Kenji
Publication year - 1998
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/(sici)1097-461x(1998)69:5<669::aid-qua5>3.0.co;2-t
Subject(s) - chemistry , dissociation (chemistry) , methane , hydrogen atom abstraction , density functional theory , oxygen , hydrogen , charge density , molecule , bond dissociation energy , catalysis , computational chemistry , organic chemistry , physics , quantum mechanics
The stability of oxygen anions and the hydrogen abstraction from methane on a reduced SnO 2 (110) crystal surface have been studied theoretically using a point‐charge model. The geometric and electronic structures for the present molecules are calculated by means of a hybrid Hartree–Fock/density functional method at the B3LYP/6‐311+G(3 df , 3 pd ) level of theory. The calculations of the energies on the point‐charge model are performed using these optimized geometries. It is found that a low concentration of the active oxygen species O − and O 2 − is expected on the reduced SnO 2 surface. The activation energies for the abstraction of hydrogen atom from methane on the reduced SnO 2 surface are obtained: 12 kcal/mol for O − species and more than 48 kcal/mol for O 2 − species, indicating that O − species on the surface is the main active center for the dissociation of a C(SINGLE BOND)H bond of methane, which is in agreement with the other oxide catalysts. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 669–678, 1998