Theoretical Determination of Size Effects in Zeolite-Catalyzed Alcohol Dehydration

Kunz, Larissa Y.; Bu, Lintao; Knott, Brandon C.; Liu, Cong; Nimlos, Mark R.; Assary, Rajeev S.; Curtiss, Larry A.; Robichaud, David J.; Kim, Seonah

doi:10.3390/catal9090700

Title: Theoretical Determination of Size Effects in Zeolite-Catalyzed Alcohol Dehydration

Abstract

In the upgrading of biomass pyrolysis vapors to hydrocarbons, dehydration accomplishes a primary objective of removing oxygen, and acidic zeolites represent promising catalysts for the dehydration reaction. Here, we utilized density functional theory calculations to estimate adsorption energetics and intrinsic kinetics of alcohol dehydration over H-ZSM-5, H-BEA, and H-AEL zeolites. The ONIOM (our Own N-layered Integrated molecular Orbital and molecular Mechanics) calculations of adsorption energies were observed to be inconsistent when benchmarked against QM (Quantum Mechanical)/Hartree–Fock and periodic boundary condition calculations. However, reaction coordinate calculations of adsorbed species and transition states were consistent across all levels considered. Comparison of ethanol, isopropanol (IPA), and tert-amyl alcohol (TAA) over these three zeolites allowed for a detailed examination of how confinement impacts on reaction mechanisms and kinetics. The TAA, seen to proceed via a carbocationic mechanism, was found to have the lowest activation barrier, followed by IPA and then ethanol, both of which dehydrate via a concerted mechanism. Barriers in H-BEA were consistently found to be lower than in H-ZSM-5 and H-AEL, attributed to late transition states and either elevated strain or inaccurately estimating long-range electrostatic interactions in H-AEL, respectively. Molecular dynamics simulations revealed that the diffusivity of these three alcohols in H-ZSM-5more »« less

Authors:

Kunz, Larissa Y. ^[1]; Bu, Lintao ^[1]; Knott, Brandon C. ^[1]; Liu, Cong ^[2];

^[1]; Assary, Rajeev S. ^[2]; Curtiss, Larry A. ^[2];

^[1];

^[1]

National Renewable Energy Lab. (NREL), Golden, CO (United States)
Argonne National Lab. (ANL), Lemont, IL (United States)

Publication Date:: Wed Aug 21 00:00:00 EDT 2019

Research Org.:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Bioenergy Technologies Office

OSTI Identifier:: 1567023

Report Number(s):: NREL/JA-2700-74616
Journal ID: ISSN 2073-4344; CATACJ

Grant/Contract Number:: AC36-08GO28308

Resource Type:: Journal Article: Accepted Manuscript

Journal Name:: Catalysts

Additional Journal Information:: Journal Volume: 9; Journal Issue: 9; Journal ID: ISSN 2073-4344

Publisher:: MDPI

Country of Publication:: United States

Language:: English

Subject:: 09 BIOMASS FUELS; biomass pyrolysis; alcohol dehydration; zeolite; DFT; ONIOM

Citation Formats


                    Kunz, Larissa Y., Bu, Lintao, Knott, Brandon C., Liu, Cong, Nimlos, Mark R., Assary, Rajeev S., Curtiss, Larry A., Robichaud, David J., and Kim, Seonah. Theoretical Determination of Size Effects in Zeolite-Catalyzed Alcohol Dehydration.  United States: N. p., 2019. 
        Web.  doi:10.3390/catal9090700.

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                    Kunz, Larissa Y., Bu, Lintao, Knott, Brandon C., Liu, Cong, Nimlos, Mark R., Assary, Rajeev S., Curtiss, Larry A., Robichaud, David J., & Kim, Seonah. Theoretical Determination of Size Effects in Zeolite-Catalyzed Alcohol Dehydration.  United States.  https://doi.org/10.3390/catal9090700

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                    Kunz, Larissa Y., Bu, Lintao, Knott, Brandon C., Liu, Cong, Nimlos, Mark R., Assary, Rajeev S., Curtiss, Larry A., Robichaud, David J., and Kim, Seonah. 2019.  
        "Theoretical Determination of Size Effects in Zeolite-Catalyzed Alcohol Dehydration".  United States.  https://doi.org/10.3390/catal9090700.  https://www.osti.gov/servlets/purl/1567023.

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@article{osti_1567023,

  title        = {Theoretical Determination of Size Effects in Zeolite-Catalyzed Alcohol Dehydration},

  author       = {Kunz, Larissa Y. and Bu, Lintao and Knott, Brandon C. and Liu, Cong and Nimlos, Mark R. and Assary, Rajeev S. and Curtiss, Larry A. and Robichaud, David J. and Kim, Seonah},

  abstractNote = {In the upgrading of biomass pyrolysis vapors to hydrocarbons, dehydration accomplishes a primary objective of removing oxygen, and acidic zeolites represent promising catalysts for the dehydration reaction. Here, we utilized density functional theory calculations to estimate adsorption energetics and intrinsic kinetics of alcohol dehydration over H-ZSM-5, H-BEA, and H-AEL zeolites. The ONIOM (our Own N-layered Integrated molecular Orbital and molecular Mechanics) calculations of adsorption energies were observed to be inconsistent when benchmarked against QM (Quantum Mechanical)/Hartree–Fock and periodic boundary condition calculations. However, reaction coordinate calculations of adsorbed species and transition states were consistent across all levels considered. Comparison of ethanol, isopropanol (IPA), and tert-amyl alcohol (TAA) over these three zeolites allowed for a detailed examination of how confinement impacts on reaction mechanisms and kinetics. The TAA, seen to proceed via a carbocationic mechanism, was found to have the lowest activation barrier, followed by IPA and then ethanol, both of which dehydrate via a concerted mechanism. Barriers in H-BEA were consistently found to be lower than in H-ZSM-5 and H-AEL, attributed to late transition states and either elevated strain or inaccurately estimating long-range electrostatic interactions in H-AEL, respectively. Molecular dynamics simulations revealed that the diffusivity of these three alcohols in H-ZSM-5 were significantly overestimated by Knudsen diffusion, which will complicate experimental efforts to develop a kinetic model for catalytic fast pyrolysis.},

  doi          = {10.3390/catal9090700},

  url          = {https://www.osti.gov/biblio/1567023},
  journal      = {Catalysts},

  issn         = {2073-4344},

  number       = 9,

  volume       = 9,

  place        = {United States},

  year         = {Wed Aug 21 00:00:00 EDT 2019},

  month        = {Wed Aug 21 00:00:00 EDT 2019}

}

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Figures / Tables:

Figure 1: Posited (a) stepwise, (b) concerted, and (c) carbocationic mechanisms for tert-amyl alcohol (TAA) dehydration over a zeolite (e.g., H-ZSM-5).

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https://doi.org/10.1038/npre.2010.5183.1

Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids
journal, March 2010

Harl, Judith; Schimka, Laurids; Kresse, Georg
Physical Review B, Vol. 81, Issue 11
https://doi.org/10.1103/physrevb.81.115126

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Mechanistic insights into aqueous phase propanol dehydration in H-ZSM-5 zeolite

Journal Article Mei, Donghai; Lercher, Johannes - AIChE Journal

Aqueous phase dehydration of 1-propanol over H-ZSM-5 zeolite was investigated using density functional theory (DFT) calculations. The water molecules in the zeolite pores prefer to aggregate via the hydrogen bonding network and be protonated at the Brønsted acidic sites (BAS). Two typical configurations, i.e., dispersed and clustered, of water molecules were identified by ab initio molecular dynamics simulation of the mimicking aqueous phase H-ZSM-5 zeolite unit cell with 20 water molecules per unit cell. DFT calculated Gibbs free energies suggest that the dimeric propanol-propanol, the propanol-water complex, and the trimeric propanol-propanol-water are formed at high propanol concentrations, which provide amore »« less
https://doi.org/10.1002/aic.15517
Effects of Local Water Concentrations on Cyclohexanol Dehydration in H-BEA Zeolites

Journal Article Mei, Donghai; Lercher, Johannes - Journal of Physical Chemistry C

Aqueous-phase acid-catalyzed dehydration of aromatic alcohols over zeolites is one of the major steps in efficient conversion of lignocellulosic biomass to hydrocarbon fuels and value-added chemicals. In this work, the effects of local water concentrations inside the H-BEA zeolite pores on the reaction activity and mechanisms of cyclohexanol dehydration were investigated using ab initio molecular dynamics simulations and density functional theory calculations. Water molecules in H-BEA zeolite pores aggregate and form hydronium water clusters acting as the mobile catalytically active center when more than two water molecules are present at the Brønsted acidic site. Compared with vapor-phase dehydration following themore »« less
https://doi.org/10.1021/acs.jpcc.9b07738
Dehydration of n-butanol on zeolite H-ZSM-5 and amorphous aluminosilicate: Detailed mechanistic study and the effect of pore confinement

Journal Article Makarova, M; Paukshtis, E; Zamaraev, K - Journal of Catalysis

This study of the catalytic dehydration of n-butanol on zeolite H-ZSM-5 and amorphous aluminosilicate confirms the reaction scheme proposed earlier by the authors for isobutanol dehydration. The rate constant for n-butanol dehydration on H-ZSM-5 (determined from in situ FTIR kinetic studies by monitoring the growth of the water deformation peak at 1640 cm{sup -1}) is shown to be the true dehydration rate constant (1.7 x 10{sup -4}s{sup -1} at 100{degrees}C). On the other hand, the rate constants determined from GC steady-state kinetic studies (temperature interval 105-185{degrees}C) are effective ones, giving activation energies of 22{+-}2 kcal/mol and 33{+-}2 kcal/mol for completemore »« less
https://doi.org/10.1006/jcat.1994.1270
Anharmonicity and confinement in zeolites: Structure, spectroscopy, and adsorption free energy of ethanol in H-ZSM-5

Journal Article Alexopoulos, Konstantinos; Lee, Mal; Liu, Yue; ... - Journal of Physical Chemistry. C

Here, to account for thermal and entropic effects caused by the dynamics of the motion of the reaction intermediates, ethanol adsorption on the Brønsted acid site of the H-ZSM-5 catalyst has been studied at different temperatures and ethanol loadings using ab initio molecular dynamics (AIMD) simulations, infrared (IR) spectroscopy and calorimetric measurements. At low temperatures (T ≤ 400 K) and ethanol loading, a single ethanol molecule adsorbed in H-ZSM-5 forms a Zundel-like structure where the proton is equally shared between the oxygen of the zeolite and the oxygen of the alcohol. At higher ethanol loading, a second ethanol molecule helpsmore »« less
Cited by 60
https://doi.org/10.1021/acs.jpcc.6b00923

Full Text Available
Adsorption in zeolites using mechanically embedded ONIOM clusters

Journal Article Patet, Ryan; Caratzoulas, Stavros; Vlachos, Dionisios - Physical Chemistry Chemical Physics. PCCP

Here, we have explored mechanically embedded three-layer QM/QM/MM ONIOM models for computational studies of binding in Al-substituted zeolites. In all the models considered, the high-level-theory layer consists of the adsorbate molecule and of the framework atoms within the first two coordination spheres of the Al atom and is treated at the M06-2X/6-311G(2df,p) level. For simplicity, flexibility and routine applicability, the outer, low-level-theory layer is treated with the UFF. We have modelled the intermediate-level layer quantum mechanically and investigated the performance of HF theory and of three DFT functionals, B3LYP, M06-2X and ωB97x-D, for different layer sizes and various basis sets,more »« less
Cited by 32
https://doi.org/10.1039/c6cp03266d

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Title: Theoretical Determination of Size Effects in Zeolite-Catalyzed Alcohol Dehydration

Abstract

Citation Formats

Figures / Tables:

Recent advances in heterogeneous catalysts for bio-oil upgrading via “ex situ catalytic fast pyrolysis”: catalyst development through the study of model compounds journal, January 2014

Generalized Gradient Approximation Made Simple journal, October 1996

Recent Advances in Catalytic Conversion of Ethanol to Chemicals journal, March 2014

A Correlation of Reaction Rates journal, January 1955

From laboratory experiments to simulation studies of methanol dehydration to produce dimethyl ether—Part I: Reaction kinetic study journal, November 2013

Intrinsic Kinetics of Ethanol Dehydration Over Lewis Acidic Ordered Mesoporous Silicate, Zr-KIT-6 journal, September 2014

Diffusion mechanism of hydrocarbons in zeolites—I. Theory journal, April 1992

Ethanol Dehydration in HZSM-5 Studied by Density Functional Theory: Evidence for a Concerted Process journal, April 2015

Calorimetric Study of Alcohol and Nitrile Adsorption Complexes in H-ZSM-5 journal, May 1997

Performance of the M062X density functional against the ISOL set of benchmark isomerization energies for large organic molecules journal, November 2010

The Enthalpy-Entropy Relationship and its Implications for Organic Chemistry journal, September 1955

13C solid state NMR evidence for the existence of isobutyl carbenium ion in the reaction of isobutyl alcohol dehydration in H-ZSM-5 zeolite journal, January 1993

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

Anharmonicity and Confinement in Zeolites: Structure, Spectroscopy, and Adsorption Free Energy of Ethanol in H-ZSM-5 journal, March 2016

Conversion of ethanol over zeolite H-ZSM-5 journal, June 1994

Quantitatively Probing the Al Distribution in Zeolites journal, May 2014

Theoretical study of the adsorption of C1–C4 primary alcohols in H-ZSM-5 journal, January 2010

A comparative study of straw, perennial grasses and hardwoods in terms of fast pyrolysis products journal, June 2013

Dehydration reaction of bio-ethanol to ethylene over modified SAPO catalysts journal, September 2010

Comparison of four catalysts in the catalytic dehydration of ethanol to ethylene journal, December 2008

Catalytic Upgrading of Biomass-Derived Compounds via C–C Coupling Reactions: Computational and Experimental Studies of Acetaldehyde and Furan Reactions in HZSM-5 journal, October 2015

Rietveld profile analysis of calcined AlPO 4 -11 using pulsed neutron powder diffraction journal, August 1988

Mechanistic Study of Alcohol Dehydration on γ-Al 2 O 3 journal, July 2012

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals journal, July 2007

Theoretical Investigation of Ethanol Conversion to Ethylene over H–ZSM–5 and Transition Metals–Exchanged ZSM–5 journal, November 2011

Ab initiomolecular dynamics for liquid metals journal, January 1993

Carbocation Stability in H-ZSM5 at High Temperature journal, November 2015

Dealuminated H−Y Zeolites: Influence of the Number and Type of Acid Sites on the Catalytic Activity for Isopropanol Dehydration journal, September 2000

Increase in the number of acid sites of a H-ZSM5 zeolite during the dehydration of ethanol journal, March 2007

Ethanol transformation over HFAU, HBEA and HMFI zeolites presenting similar Brønsted acidity journal, October 2009

DFT study of ethanol dehydration catalysed by hematite journal, January 2016

The Hydrocarbon Pool in Ethanol-to-Gasoline over HZSM-5 Catalysts journal, November 2008

Mechanistic Studies on the Transformation of Ethanol into Ethene over Fe-ZSM-5 Zeolite journal, November 2012

Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies journal, January 2015

Diffusion of aromatic hydrocarbons in hierarchical mesoporous H-ZSM-5 zeolite journal, August 2018

Consideration of the Aluminum Distribution in Zeolites in Theoretical and Experimental Catalysis Research journal, December 2017

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Mechanism of the reductive dehydration of ethanol into C3+ alkanes over the commercial alumina—platinum catalyst AP-64 journal, January 2016

Compensation effect in isopropanol dehydration over heteropoly acid catalysts at a gas–solid interface journal, September 2012

Surface acidity modifications induced by thermal treatments and acid leaching on microcrystalline H-BEA zeolite. A FTIR, XRD and MAS-NMR study journal, January 2000

13C CP/MAS NMR study of isobutyl alcohol dehydration on H-ZSM-5 zeolite. Evidence for the formation of stable isobutyl silyl ether intermediate journal, January 1992

13C CP/MAS and2H NMR study of tert-butyl alcohol dehydration on H-ZSM-5 zeolite. Evidence for the formation of tert-butyl cation and tert-butyl silyl ether intermediates journal, January 1992

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Ethylene from ethanol over zeolite catalysts journal, January 1987

Dehydration of Ethanol into Ethylene over Solid Acid Catalysts journal, December 2005

Exploring Low-Temperature Dehydrogenation at Ionic Cu Sites in Beta Zeolite To Enable Alkane Recycle in Dimethyl Ether Homologation journal, April 2017

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal, May 1994

Ethylene Formation by Catalytic Dehydration of Ethanol with Industrial Considerations journal, December 2012

Brønsted Acidity of Isomorphously Substituted ZSM-5 by B, Al, Ga, and Fe. Density Functional Investigations journal, September 2002

Diffusion of Biomass Pyrolysis Products in H-ZSM-5 by Molecular Dynamics Simulations journal, December 2016

Efficient Approach for the Computational Study of Alcohol and Nitrile Adsorption in H-ZSM-5 journal, February 2012

Structural and electronic features of a Broensted acid site in H-ZSM-5 journal, June 1993

Dehydration of Ethanol to Ethylene journal, July 2013

Investigation into the shape selectivity of zeolite catalysts for biomass conversion journal, April 2011

Heteropolyacid supported on montmorillonite catalyst for dehydration of dilute bio-ethanol journal, August 2011

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements journal, September 2007

Production of Ethylene from Hydrous Ethanol on H-ZSM-5 under Mild Conditions journal, November 1997

Dehydration of isopropyl alcohol used as an indicator of the type and strength of catalyst acid centres journal, October 2005

Ethanol conversion over ion-exchanged ZSM-5 zeolites journal, March 1990

Catalytic activity of Brønsted acid sites in zeolites: Intrinsic activity, rate-limiting step, and influence of the local structure of the acid sites journal, December 2006

Conversion of ethanol on HZSM-5 modified zeolite, according to data from in situ spectrokinetic studies journal, May 2013

Implications of Transition State Confinement within Small Voids for Acid Catalysis journal, July 2014

Dehydration of ethanol over zeolites, silica alumina and alumina: Lewis acidity, Brønsted acidity and confinement effects journal, March 2015

Furan Production from Glycoaldehyde over HZSM-5 journal, April 2016

DFT-based microkinetic modeling of ethanol dehydration in H-ZSM-5 journal, July 2016

Effect of Fe-loading and reaction temperature on the production of olefins from ethanol by Fe/H-ZSM-5 zeolite catalysts journal, June 2009

The effects of local structural relaxation on aluminum siting within H-ZSM-5 journal, January 1991

Transformation of ethanol into hydrocarbons on ZSM-5 zeolites modified with iron in different ways journal, July 2008

Transformation of Oxygenate Components of Biomass Pyrolysis Oil on a HZSM-5 Zeolite. I. Alcohols and Phenols journal, May 2004

Theoretical Study of the Adsorption of the Butanol Isomers in H-ZSM-5 journal, April 2011

High-resolution X-ray luminescence extension imaging journal, February 2021

Transformation of ethanol into hydrocarbons on ZSM-5 zeolites modified with iron in different ways journal, July 2008

Energy production from biomass (part 1): overview of biomass journal, May 2002

Performance of the M062X density functional against the ISOL set of benchmark isomerization energies for large organic molecules journal, November 2010

Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids journal, March 2010

Recent advances in heterogeneous catalysts for bio-oil upgrading via “ex situ catalytic fast pyrolysis”: catalyst development through the study of model compounds
journal, January 2014

Generalized Gradient Approximation Made Simple
journal, October 1996

Recent Advances in Catalytic Conversion of Ethanol to Chemicals
journal, March 2014

A Correlation of Reaction Rates
journal, January 1955

From laboratory experiments to simulation studies of methanol dehydration to produce dimethyl ether—Part I: Reaction kinetic study
journal, November 2013

Intrinsic Kinetics of Ethanol Dehydration Over Lewis Acidic Ordered Mesoporous Silicate, Zr-KIT-6
journal, September 2014

Diffusion mechanism of hydrocarbons in zeolites—I. Theory
journal, April 1992

Ethanol Dehydration in HZSM-5 Studied by Density Functional Theory: Evidence for a Concerted Process
journal, April 2015

Calorimetric Study of Alcohol and Nitrile Adsorption Complexes in H-ZSM-5
journal, May 1997

Performance of the M062X density functional against the ISOL set of benchmark isomerization energies for large organic molecules
journal, November 2010

The Enthalpy-Entropy Relationship and its Implications for Organic Chemistry
journal, September 1955

13C solid state NMR evidence for the existence of isobutyl carbenium ion in the reaction of isobutyl alcohol dehydration in H-ZSM-5 zeolite
journal, January 1993

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Anharmonicity and Confinement in Zeolites: Structure, Spectroscopy, and Adsorption Free Energy of Ethanol in H-ZSM-5
journal, March 2016

Conversion of ethanol over zeolite H-ZSM-5
journal, June 1994

Quantitatively Probing the Al Distribution in Zeolites
journal, May 2014

Theoretical study of the adsorption of C1–C4 primary alcohols in H-ZSM-5
journal, January 2010

A comparative study of straw, perennial grasses and hardwoods in terms of fast pyrolysis products
journal, June 2013

Dehydration reaction of bio-ethanol to ethylene over modified SAPO catalysts
journal, September 2010

Comparison of four catalysts in the catalytic dehydration of ethanol to ethylene
journal, December 2008

Catalytic Upgrading of Biomass-Derived Compounds via C–C Coupling Reactions: Computational and Experimental Studies of Acetaldehyde and Furan Reactions in HZSM-5
journal, October 2015

Rietveld profile analysis of calcined AlPO ₄ -11 using pulsed neutron powder diffraction
journal, August 1988

Mechanistic Study of Alcohol Dehydration on γ-Al ₂ O ₃
journal, July 2012

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
journal, July 2007

Theoretical Investigation of Ethanol Conversion to Ethylene over H–ZSM–5 and Transition Metals–Exchanged ZSM–5
journal, November 2011

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Carbocation Stability in H-ZSM5 at High Temperature
journal, November 2015

Dealuminated H−Y Zeolites: Influence of the Number and Type of Acid Sites on the Catalytic Activity for Isopropanol Dehydration
journal, September 2000

Increase in the number of acid sites of a H-ZSM5 zeolite during the dehydration of ethanol
journal, March 2007

Ethanol transformation over HFAU, HBEA and HMFI zeolites presenting similar Brønsted acidity
journal, October 2009

DFT study of ethanol dehydration catalysed by hematite
journal, January 2016

The Hydrocarbon Pool in Ethanol-to-Gasoline over HZSM-5 Catalysts
journal, November 2008

Mechanistic Studies on the Transformation of Ethanol into Ethene over Fe-ZSM-5 Zeolite
journal, November 2012

Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies
journal, January 2015

Diffusion of aromatic hydrocarbons in hierarchical mesoporous H-ZSM-5 zeolite
journal, August 2018

Consideration of the Aluminum Distribution in Zeolites in Theoretical and Experimental Catalysis Research
journal, December 2017

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Mechanism of the reductive dehydration of ethanol into C3+ alkanes over the commercial alumina—platinum catalyst AP-64
journal, January 2016

Compensation effect in isopropanol dehydration over heteropoly acid catalysts at a gas–solid interface
journal, September 2012

Surface acidity modifications induced by thermal treatments and acid leaching on microcrystalline H-BEA zeolite. A FTIR, XRD and MAS-NMR study
journal, January 2000

13C CP/MAS NMR study of isobutyl alcohol dehydration on H-ZSM-5 zeolite. Evidence for the formation of stable isobutyl silyl ether intermediate
journal, January 1992

13C CP/MAS and2H NMR study of tert-butyl alcohol dehydration on H-ZSM-5 zeolite. Evidence for the formation of tert-butyl cation and tert-butyl silyl ether intermediates
journal, January 1992

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Ethylene from ethanol over zeolite catalysts
journal, January 1987

Dehydration of Ethanol into Ethylene over Solid Acid Catalysts
journal, December 2005

Exploring Low-Temperature Dehydrogenation at Ionic Cu Sites in Beta Zeolite To Enable Alkane Recycle in Dimethyl Ether Homologation
journal, April 2017

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Ethylene Formation by Catalytic Dehydration of Ethanol with Industrial Considerations
journal, December 2012

Brønsted Acidity of Isomorphously Substituted ZSM-5 by B, Al, Ga, and Fe. Density Functional Investigations
journal, September 2002

Diffusion of Biomass Pyrolysis Products in H-ZSM-5 by Molecular Dynamics Simulations
journal, December 2016

Efficient Approach for the Computational Study of Alcohol and Nitrile Adsorption in H-ZSM-5
journal, February 2012

Structural and electronic features of a Broensted acid site in H-ZSM-5
journal, June 1993

Dehydration of Ethanol to Ethylene
journal, July 2013

Investigation into the shape selectivity of zeolite catalysts for biomass conversion
journal, April 2011

Heteropolyacid supported on montmorillonite catalyst for dehydration of dilute bio-ethanol
journal, August 2011

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
journal, September 2007

Production of Ethylene from Hydrous Ethanol on H-ZSM-5 under Mild Conditions
journal, November 1997

Dehydration of isopropyl alcohol used as an indicator of the type and strength of catalyst acid centres
journal, October 2005

Ethanol conversion over ion-exchanged ZSM-5 zeolites
journal, March 1990

Catalytic activity of Brønsted acid sites in zeolites: Intrinsic activity, rate-limiting step, and influence of the local structure of the acid sites
journal, December 2006

Conversion of ethanol on HZSM-5 modified zeolite, according to data from in situ spectrokinetic studies
journal, May 2013

Implications of Transition State Confinement within Small Voids for Acid Catalysis
journal, July 2014

Dehydration of ethanol over zeolites, silica alumina and alumina: Lewis acidity, Brønsted acidity and confinement effects
journal, March 2015

Furan Production from Glycoaldehyde over HZSM-5
journal, April 2016

DFT-based microkinetic modeling of ethanol dehydration in H-ZSM-5
journal, July 2016

Effect of Fe-loading and reaction temperature on the production of olefins from ethanol by Fe/H-ZSM-5 zeolite catalysts
journal, June 2009

The effects of local structural relaxation on aluminum siting within H-ZSM-5
journal, January 1991

Transformation of ethanol into hydrocarbons on ZSM-5 zeolites modified with iron in different ways
journal, July 2008

Transformation of Oxygenate Components of Biomass Pyrolysis Oil on a HZSM-5 Zeolite. I. Alcohols and Phenols
journal, May 2004

Theoretical Study of the Adsorption of the Butanol Isomers in H-ZSM-5
journal, April 2011

High-resolution X-ray luminescence extension imaging
journal, February 2021

Transformation of ethanol into hydrocarbons on ZSM-5 zeolites modified with iron in different ways
journal, July 2008

Energy production from biomass (part 1): overview of biomass
journal, May 2002

Performance of the M062X density functional against the ISOL set of benchmark isomerization energies for large organic molecules
journal, November 2010

Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids
journal, March 2010