Reaction model for methane oxidation on reduced SnO2 (110) surface

✍ Scribed by Yoichi Yamaguchi; Yosuke Nagasawa; Satoshi Shimomura; Kenji Tabata

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 350 KB
• Volume: 74
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1999)74:4<423::aid-qua6>3.0.co;2-r

✦ Synopsis

A reaction model for methane oxidation on a reduced SnO 110 crystal 2 surface has been proposed theoretically using a point-charge model. The geometric and electronic structures for all the molecules along the four reaction channels have been Ž . calculated by means of the MP2r6-311qqG 2d, p level of theory. On the basis of the optimized geometries in the gas phase, the single-point calculations of the energies on the point-charge model are carried out. The results indicate that the energetically favorable reaction paths to yield methanol and formaldehyde on the reduced SnO surface are via 2 the reactant complex CH O-H O and via the secondary production of methanol 3 2 oxidation, respectively. It is also found that CH O y is a stable anion on the surface due 3 to having the high barriers of about 70 kcalrmol in both hydrogen abstraction with O y and thermal decomposition, which is favorable to yield methanol and also is consistent Ž . with X-ray photoelectron spectroscopy XPS experiments.