Journal
ACS CATALYSIS
Volume 6, Issue 7, Pages 4162-4169Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.6b00869
Keywords
biomass conversion; lignocellulose; aldose-ketose isomerization; tungstite; hydrogen bonding; surface doping; heterogeneous catalysis; cooperative catalysis
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Funding
- European Union FP7 NMP project NOVACAM (Novel Cheap and Abundant Materials for Catalytic Biomass Conversion, FP7-NMP-EU-Japan) [604319]
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Periodic density functional theory (DFT) calculations were carried out to investigate the mechanism of glucose to fructose isomerization over tungstite (WO3 center dot H2O). The isomerization reaction is catalyzed by undercoordinated W6+ sites. The reaction mechanism proceeds through an H-shift from C2 to Cl 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 preactivated complex, which is the deprotonated open form of glucose adsorbed to the surface. In particular, calculations reveal that doping the tungstite structure with Nb5+ and Ti4+ ions is effective in lowering the overall barrier for glucose isomerization.
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