A periodic DFT study of glucose to fructose isomerization on tungstite (WO3·H2O): influence of group IV-VI dopants and cooperativity with hydroxyl groups

G. Li, E.A. Pidko, E.J.M. Hensen

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Abstract

Periodic density functional theory (DFT) calculations were carried out to investigate the mechanism of glucose to fructose isomerization over tungstite (WO3∙H2O). The isomerization reaction is catalyzed by under-coordinated W6+ sites. The reaction mechanism proceeds through an H-shift from C2 to C1 and involves a cooperative action of Lewis acidic tungsten sites with neighboring proton donors, which form a hydrogen-bonding surface network. Dopants of group IV-VI transition metals stabilize the pre-activated complex, which is the deprotonated open form of glucose adsorbed to the surface. In particular, calculation reveal that doping the tungstite structure with Nb5+ and Ti4+ ions is effective in lowering the overall barrier for glucose isomerization
Original languageEnglish
Pages (from-to)4162–4169
Number of pages8
JournalACS Catalysis
Volume6
Issue number7
DOIs
Publication statusPublished - 23 May 2016

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