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- W4285264433 abstract "Glycerol is an important raw material in the chemical industry, and dehydroxylation of glycerol would produce 1,2-propanediol and 1,3-propanediol. Here we studied glycerol dehydroxylation with ab initio molecular dynamics simulations on Pt(111) and Pt(211) surfaces at 453 K. The free energies obtained on Pt show that dehydroxylation is more likely to occur at the terminal carbon than the central carbon, and 1,2-propanediol would be produced preferentially, which is consistent with the selectivity observed experimentally. We found a linear relationship between the free energy barrier and the difference of average distances between O atoms at the initial state and transition state. Although a high correlation between the stability of gaseous glycerol and the number of formed hydrogen bonds is determined from density functional theory calculations, the hydrogen bonds formed within surface structures play a negligible role in determining the free energy barriers of dehydroxylation." @default.
- W4285264433 created "2022-07-14" @default.
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- W4285264433 date "2022-08-01" @default.
- W4285264433 modified "2023-10-14" @default.
- W4285264433 title "Dehydroxylation of glycerol on Pt surfaces: <i>ab initio</i> molecular dynamics study" @default.
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- W4285264433 doi "https://doi.org/10.1063/1674-0068/cjcp2201003" @default.
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