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Handbook of Zeolite Science and Technology
The Handbook of Zeolite Science and Technology offers effective analyses ofsalient cases selected expressly for their relevance to current and prospective research. Presenting the principalExpand
Investigation into the shape selectivity of zeolite catalysts for biomass conversion
Abstract We investigate the influence of zeolite pore size and shape selectivity on the conversion of glucose to aromatics. Zeolites having a variety of pore size and shape (small pore ZK-5, SAPO-34,Expand
Handbook of Layered Materials
CLAY MINERALS Introduction: Clay Structure, Surface Acidity, and Catalysis, K.A. Carrado Molecular Modeling of Clay Mineral Structure and Surface Chemistry, S.-H. Park and G. Sposito Clay-OrganicExpand
Simulating infrared spectra and hydrogen bonding in cellulose Iβ at elevated temperatures.
A three-dimensional hydrogen bonding network emerges at high temperatures due to formation of new interchain hydrogen bonds, which may explain the stability of the cellulose structure at such high temperatures. Expand
Liquid phase aldol condensation reactions with MgO-ZrO2 and shape-selective nitrogen-substituted NaY
Abstract The aldol condensation reactions of furfural/hydroxymethylfurfural (furfurals) with acetone/propanal in water–methanol solvents were studied over the solid base catalysts MgO–ZrO 2 , NaY andExpand
Diffusion in Zeolites
The dynamic properties of adsorbed molecules play a central role in reactions and separations that take place within the cavities of zeolites and other shape-selective, microporous catalysts.Expand
New Force Field for Na Cations in Faujasite-Type Zeolites
We have developed and validated a new force field for cations in zeolites, which explicitly distinguishes Si and Al atoms, as well as different types of oxygens in the framework. Our new force fieldExpand
Theory and simulation of jump dynamics, diffusion and phase equilibrium in nanopores
We review theory and simulation of rare event dynamics, diffusion and phase equilibrium in nanopores, focusing on benzene in Na-X and Na-Y zeolites because of persistent experimental discrepancies.Expand
Ab initio dynamics of cellulose pyrolysis: nascent decomposition pathways at 327 and 600 °C.
It is found that free-energy barriers at 600 °C are in the order pre-LGA < pre-HMF < formic acid, explaining why LGA is the kinetically favored product of fast cellulose pyrolysis. Expand
Modeling proton mobility in acidic zeolite clusters. II. Room temperature tunneling effects from semiclassical rate theory
We have developed a novel semiclassical transition state theory (SC-TST) for truncated parabolic barriers, based on the formulation of Hernandez and Miller [Chem. Phys. Lett. 214, 129 (1993)]. OurExpand