Gasification technology has matured to the point that previously-held hesitations regarding
performance and availability have given way to acceptance of the technology for energy …

The metal− support interaction of a dispersed Pt atom on H-ZSM-5 zeolite has been
investigated by using an embedded cluster and cluster models with the density functional …

Detailed understanding of weak solid–gas interactions giving rise to reversible gas
adsorption on zeolites and related materials is relevant to both, fundamental studies on gas …

The Brønsted acidity of isomorphously substituted ZSM-5 by B, Al, Ga, and Fe has been
studied at the B3LYP level of density functional theory. On the basis of the calculated proton …

Density functional theory was applied to study the location and the acid strength of Brönsted
acid sites in MCM-22 zeolite. The calculations were performed based on cluster model by …

Electrical conductivity response of polyaniline/zeolite composites towards CO is investigated
in terms of dopant type, dopant concentration, zeolite LTA content and zeolite pore size …

We have studied the convergence properties of embedded and constrained cluster models
of proton transfer in zeolites. We applied density functional theory to describe clusters and …

We present a systematic study on the adsorption of NO and CO in Cu− ZSM-5, using an ab
initio embedded cluster methodology at the B3LYP level of theory. We found that the effects …

The isomorphous substitution of trivalent boron in MFI zeolite structure by applying a novel
microwave-assisted “two-stage varying temperature” hydrothermal synthesis method was …

The locations and populations of several monovalent cations in H-, Li-, Na-, K-, Rb-, and Tl [I]-
exchanged Zeolite Socony-Mobil# 5 (ZSM-5) zeolitic materials (Mobil Five (MFI) framework …