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- W2024393291 abstract "A reaction model for methane oxidation on a reduced SnO{sub 2} (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 SnO{sub 2} surface are via the reactant complex CH{sub 3}O-H{sub 2}O and via the secondary production of methanol oxidation, respectively. It is also found that CH{sub 3}O{sup {minus}} is a stable anion on the surface due to having the high barriers of about 70 kcal/mol in both hydrogen abstraction with O{sup {minus}} and thermal decomposition, which is favorable to yield methanol and also is consistent with X-ray photoelectron spectroscopy (XPS) experiments." @default.
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- W2024393291 date "1999-01-01" @default.
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- W2024393291 title "Reaction model for methane oxidation on reduced SnO2 (110) surface" @default.
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- W2024393291 doi "https://doi.org/10.1002/(sici)1097-461x(1999)74:4<423::aid-qua6>3.0.co;2-r" @default.
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