Study on the hydrogenation reaction mechanism of 5-hydroxymethylfurfural on Pd(111)surface
The hydrogenation-reduction reaction of 5-hydroxymethylfurfural on Pd(111)surface was studied by using the plane-wave-based periodic density functional theory method.Two possible reaction routes were consid-ered,the first one is hydrogenation of the branched carbon of the aldehyde group leading to the F-CH2O intermedi-ate,and then the F-CH2O intermediate is further hydrogenated to form 2,5-dimethylolfuran;the second reaction route is that hydrogenation of the aldehyde group oxygen on the branch chain to form the F-CHOH intermediate,followed by an addition of a hydrogen atom to F-CHOH to form 2,5-dimethylolfuran.The kinetic data and ther-modynamic data of the hydrogenation of 5-hydroxymethylfurfural to 2,5-dimethylolfuran for two reaction routes were calculated.The hydrogenation reaction mechanism was discussed,and it was concluded that the lowest energy route is:F-CHO→F-CHOH→ F-CH2OH.
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