| Abstract: | A reaction model for methane oxidation on a reduced SnO2 (110) crystal 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 calculated by means of the MP2/6‐311++G(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 SnO2 surface are via the reactant complex CH3O H2O and via the secondary production of methanol oxidation, respectively. It is also found that CH3O− is a stable anion on the surface due to having the high barriers of about 70 kcal/mol in both hydrogen abstraction with O− and thermal decomposition, which is favorable to yield methanol and also is consistent with X‐ray photoelectron spectroscopy (XPS) experiments. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 423–433, 1999 |
