An ab initio study of adsorption related properties of diatomic molecules in zeolites (original) (raw)

Modeling of Adsorption Properties of Zeolites: Correlation with the Structure

Annick Goursot

The Journal of Physical Chemistry B, 1997

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Modeling of N2 and O2 Adsorption in Zeolites

Imre Pápai

The Journal of Physical Chemistry, 1995

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Adsorption energy surfaces in faujasite type zeolites

Frederik Tielens

Chemical Physics Letters, 2002

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Adsorption in zeolites: intermolecular interactions and computer simulation

Roland Pellenq

Advances in Colloid and Interface Science, 1998

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Computational studies of water adsorption in zeolites

Stan Zygmunt

Studies in Surface Science and Catalysis, 1995

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A computational study of CO2, N2, and CH4 adsorption in zeolites

S. Calero

Adsorption, 2007

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Relationships between the structure of a zeolite and its adsorption properties

Annick Goursot

Surface Science, 1998

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Theoretical estimate of ortho-para separation coefficients for H 2 and D 2 on A-type zeolites for small and medium coverage

Alexander Larin

Molecular Physics, 1992

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Density Functional Theory Study of NO Adsorbed in A-Zeolite

Sten Lunell

The Journal of Physical Chemistry B, 2005

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Adsorption sites in zeolites A and X probed by competitive adsorption of H{sub 2} with N{sub 2} or O{sub 2} : implications for N{sub 2}/O{sub 2} separation

Amy Graves

1998

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Adsorption and Diffusion in Zeolites

soleyman ramezani

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Adsorption equilibria and kinetics of CO2, CH4 and N2 in natural zeolites

Lourdes Ruiz diaz

Separation and Purification Technology, 1999

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Monte Carlo Simulation of Single- and Binary-Component Adsorption of CO 2 , N 2 , and H 2 in Zeolite Na-4A

Demet Akten

Energy & Fuels, 2003

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Molecular simulation of adsorption of alkanes in sodium MOR-type zeolites using a new force field

Berend Smit

Physical Chemistry Chemical Physics, 2006

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Quantum Chemical Study of Low-pressure Adsorption in Zeolitic Materials

Pluton Pullumbi

The Journal of Physical Chemistry B, 2001

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Adsorption of ammonia in zeolites and SiO2-molecular sieves. The distribution of adsorption energy in Na-X and NaH-Y zeolites

Jacek Jagiello

Zeolites, 1983

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Adsorption of water on zeolites of different types

Helge Toufar

Journal of thermal analysis, 1997

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Adsorption Equilibrium, Kinetics, and Enthalpy of N2O on Zeolite 4A and 13X

Shuguang Deng

Journal of Chemical & Engineering Data, 2010

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Combined volumetric, infrared spectroscopic and theoretical investigation of CO2 adsorption on Na-A zeolite

Petr Nachtigall

Microporous and Mesoporous Materials, 2011

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Evaluation of confinement effects in zeolites under Henry's adsorption regime

Joan Llorens

Applied Surface Science, 2010

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The nature of cationic adsorption sites in alkaline zeolites—single, dual and multiple cation sites

Dana Nachtigallová

Physical Chemistry Chemical Physics, 2012

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Analysis of adsorption kinetics on zeolites under nonisothermal conditions. I. Analytical solution of the problem

Milan Kočiřík

Collection of Czechoslovak Chemical Communications, 1980

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Thermodynamic analysis of molecular simulations of CO2 and CH4 adsorption in FAU zeolites

Keyu Liu

Chemical Engineering Science, 2014

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Quantum chemical calculation of Henry constants of diatomic molecules in faujasite-type zeolites

Frederik Tielens

Journal of Computational Chemistry, 2000

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Mixed Gas Equilibrium Adsorption on Zeolites and Energetic Heterogeneity of Adsorption Volume

Eugene Ustinov

Langmuir

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Applications of molecular simulations for separation and adsorption in zeolites

Huu Doan

Microporous and Mesoporous Materials, 2017

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Comparative IR-spectroscopic study of low-temperature H 2 and CO adsorption on Na zeolites

Carlo Lamberti

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Grand canonical Monte Carlo simulation and volumetric equilibrium studies for adsorption of nitrogen, oxygen, and argon in cadmium (II) exchanged zeolite A

Raksh Vir Jasra

Journal of Porous Materials, 2012

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Computational and Variable-Temperature Infrared Spectroscopic Studies on Carbon Monoxide Adsorption on Zeolite Ca-A

Petr Nachtigall

ChemPhysChem, 2009

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Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity

Berend Smit

Chemical Reviews, 2008

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Atomistic Simulations of CO 2 and N 2 Adsorption in Silica Zeolites: The Impact of Pore Size and Shape †

Demet Akten

The Journal of Physical Chemistry B, 2002

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Adsorption of carbon monoxide, methane and nitrogen on alkaline earth metal ion exchanged zeolite-X: structure, cation position and adsorption relationship

Rajesh Shantilal Somani

RSC Adv., 2015

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Molecular simulations of adsorption isotherms of small alkanes in FER-, TON-, MTW- and DON-type zeolites

J. Ndjaka

Microporous and Mesoporous Materials, 2004

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Correlation of Sorption Behavior of Nitrogen, Oxygen, and Argon with Cation Locations in Zeolite X †

Venkateswarlu Nettem

Industrial & Engineering Chemistry Research, 1996

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