Rui Chen, Xiaolei Zhao
The catalytic conversion of glucose to glycolaldehyde is a promising method. However, the intricate details of this transformation mechanism remain unclear. In this study, Density Functional Theory calculations were employed using generalized gradient approximation under periodic boundary conditions to investigate the mechanism of glucose converting to glycolaldehyde on the WO3(020) surface. Four glucose adsorption configurations and their interactions with the surface were systematically examined. The potential conversion mechanisms were analyzed through energy barriers and reaction energies. Two pathways for the transformation of glucose into glycolaldehyde were proposed: one involving the further conversion of 1,2-ethenediol formed from glucose cleavage into glycolaldehyde, and the other where erythrose formed from glucose cleavage proceeds to glycolaldehyde. Comparative analysis reveals that the activation energy barrier (1.02 eV) for the conversion of erythrose formed from glucose degradation to glycolaldehyde is lower than the activation energy barrier (1.61 eV) for the conversion of 1,2-ethenediol formed from glucose degradation to glycolaldehyde. Hence, glycolaldehyde is more likely derived from the erythrose formed during glucose degradation.
Glucose; Glycolaldehyde; Catalytic Conversion; Reaction Mechanism; Wo3;