ISSN:
0020-7608
Keywords:
ab initio calculations
;
metal oxides
;
oxygen anions
;
methane
;
surface reactions
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The stability of oxygen anions and the hydrogen abstraction from methane on a reduced SnO2 (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(3df, 3pd) 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 O2- is expected on the reduced SnO2 surface. The activation energies for the abstraction of hydrogen atom from methane on the reduced SnO2 surface are obtained: 12 kcal/mol for O- species and more than 48 kcal/mol for O2- 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
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
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