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Solid-state NMR and DFT calculation studies certified the presence of an intermolecular solvent effect for molecules confined in microporous zeolite, leading to a notable increase in Brønsted acidity of the solid acid catalyst.
Solid-state 13C NMR experiments and quantum chemical Density Functional Theory (DFT) calculations of acetone adsorption were used to study the location of protons in anhydrous 12-tungstophosphoric acid (HPW), the mobility of the isolated and hydrated acidic protons, and the acid strength heterogeneity of the anhydrous hydroxyl groups. This study presents… (More)
The structure and reactivity of a room temperature stable zinc carbonyl complex in Zn-modified H-ZSM-5 zeolite were revealed by solid-state NMR spectroscopy.
Precise theoretical predictions of NMR parameters are helpful for the spectroscopic identification of complicated biological molecules, especially for the carbon shielding tensors in amino acids. The (13)C shielding tensors of various crystalline amino acids and peptides have been calculated using the gauge-including projector augmented wave (GIPAW) method… (More)
F-Ti-MWW was post-synthesized by implanting fluorine species into a Ti-MWW framework through an acid treatment process in the presence of ammonium fluoride. The effects of NH4F addition amount, acid treatment temperature and precursor Ti content were investigated on the incorporation of F species, the zeolite structure and the coordination sites of Ti.… (More)
The acidic ionic liquid (IL) functionalized polymer (PDVB-SO3H-[C3vim][SO3CF3]) possesses abundant nanoporous structures, strong acid strength and unique capability for deconstruction of crystalline cellulose into sugars in ILs. The polymer shows much improved catalytic activities in comparison with mineral acids, homogeneous acidic ionic liquids and the… (More)
The methanol to olefins conversion over zeolite catalysts is a commercialized process to produce light olefins like ethene and propene but its mechanism is not well understood. We herein investigated the formation of ethene in the methanol to olefins reaction over the H-ZSM-5 zeolite. Three types of ethylcyclopentenyl carbocations, that is, the… (More)
Ti(3+) species are highly unstable in air owing to their facile oxidation into Ti(4+) species, and thus they cannot concentrate in the surface layer of TiO2 but are mainly present in its bulk. We report generation of abundant and stable Ti(3+) species in the surface layer of TiO2 by boron doping for efficient utilization of solar irradiation. The resultant… (More)