Glycerol is an important raw material in the chemical industry,and dehy-droxylation of glycerol would produce 1,2-propanediol and 1,3-propanediol.Here we studied glycerol dehydrox-ylation with ab initio molecular dy-namics simulations on Pt(111)and Pt(211)surfaces at 453 K.The free energies obtained on Pt show that de-hydroxylation is more likely to occur at the terminal carbon than the central carbon,and 1,2-propanediol would be produced pref-erentially,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.

Jiaxuan Xie;Jian Liu;Bo Yang

School of Physical Science and Technology,ShanghaiTech University,Shanghai 201210,China

化学物理学报（英文版）

[1]Jiaxuan Xie;Jian Liu;Bo Yang-.Dehydroxylation of Glycerol on Pt Surfaces:Ab Initio Molecular Dynamics Study)[J].化学物理学报（英文版）,2022(04):611-618

Dehydroxylation,Initio,droxylation,dehydrox,erentially,dehydroxylation

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