Abstract
The promotional role of Zn in hydrodeoxygenation (HDO) reactions of 5-hydroxymethyl furfural (HMF) to produce 2,5-dimethyl furan (DMF) over the Pd catalyst was studied using plane-wave density functional theory (DFT) calculations. HMF is first hydrogenated to form bis(hydroxymethyl) furan (BHMF), which undergoes HDO to form DMF. In order to provide a mechanistic explanation to the experimental observation, DFT calculations focusing on the energetics of the HDO reaction steps for BHMF conversion to DMF were performed on three different surfaces: Pd(111), Pd(211), and PdZn(211). Zn was assumed to preferentially substitute the defect sites of the bimetallic catalyst in reduced metallic state. Calculated values of activation energies for C–O dissociations steps were significantly reduced on the PdZn(211) surface, compared to the Pd(111) and Pd(211) surfaces. Therefore, theoretical results provided a clue to the reactivity of the Zn-decorated step sites for the HDO reaction.
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