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- W2118049688 abstract "Thermochemical results from ab initio quantum chemical calculations (generalized valence bond) are used to examine the reactions mechanism for H3COH + 12O2→H2CO + H2O as catalyzed by MoO3. We find that surface dioxo sites are critical to activating the methanol, but we find that the single-site single-step proposal is not favorable (ΔH ≈ + 31.5 kcal). Our conclusion is that an important catalytic site involves two adjacent surface dioxo units (the dual dioxo site), with each dioxo site extracting one H in a sequence of steps. The required dual dioxo site exists on the (010) surface of MoO3 but does not exist on the other low index surfaces. This mechanism is supported by atmospheric pressure experimental studies which indicate that MoO3(010) is selective for CH2O products. A detailed sequence of reaction steps and the associated thermochemistry is proposed." @default.
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- W2118049688 date "1985-03-01" @default.
- W2118049688 modified "2023-10-14" @default.
- W2118049688 title "Oxidative dehydrogenation of methanol to formaldehyde*1" @default.
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- W2118049688 doi "https://doi.org/10.1016/0021-9517(85)90242-8" @default.
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