Stability of oxygen anions and hydrogen abstraction from methane on reduced SnO2 (110) surface
✍ Scribed by Yoichi Yamaguchi; Yosuke Nagasawa; Akinori Murakami; Kenji Tabata
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 203 KB
- Volume
- 69
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
The stability of oxygen anions and the hydrogen abstraction from Ž . methane on a reduced SnO 110 crystal surface have been studied theoretically using a 2 point-charge model. The geometric and electronic structures for the present molecules are calculated by means of a hybrid Hartree᎐Fockrdensity functional method at the Ž . B3LYPr6-311 q G 3df, 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 y and O y is expected on the reduced 2 SnO surface. The activation energies for the abstraction of hydrogen atom from methane 2 on the reduced SnO surface are obtained: 12 kcalrmol for O y species and more than 48 2 kcalrmol for O y species, indicating that O y species on the surface is the main active 2 center for the dissociation of a C-H bond of methane, which is in agreement with the other oxide catalysts.