DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Self-Organization of 1-Propanol at H-ZSM-5 Brønsted Acid Sites

Journal Article · · JACS Au
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1];  [2];  [3]; ORCiD logo [1]; ORCiD logo [1];  [4]
  1. Institute for Integrated Catalysis and Physical Science Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States
  2. Swiss Light Source, Paul Scherrer Institut (PSI), 5232 Villigen, Switzerland
  3. Department of Chemistry and Catalysis Research Institute, TU München, Lichtenbergstrasse 4, 85748 Garching, Germany
  4. Institute for Integrated Catalysis and Physical Science Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States, Department of Chemistry and Catalysis Research Institute, TU München, Lichtenbergstrasse 4, 85748 Garching, Germany

Not Available

Research Organization:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); USDOE Office of Science (SC), Biological and Environmental Research (BER)
Grant/Contract Number:
AC05-76RL01830
OSTI ID:
1997434
Report Number(s):
PNNL-SA--179083
Journal Information:
JACS Au, Journal Name: JACS Au Journal Issue: 9 Vol. 3; ISSN 2691-3704
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (61)

Mechanistic insights into aqueous phase propanol dehydration in H-ZSM-5 zeolite journal October 2016
Aluminum Siting in Silicon-Rich Zeolite Frameworks: A Combined High-Resolution27Al NMR Spectroscopy and Quantum Mechanics / Molecular Mechanics Study of ZSM-5 journal September 2007
Influence of Hydronium Ions in Zeolites on Sorption journal March 2019
Influence of Intracrystalline Ionic Strength in MFI Zeolites on Aqueous Phase Dehydration of Methylcyclohexanols journal September 2021
Formation and Decomposition of Surface Ethoxy Species on Acidic Zeolite Y journal August 2005
Catalytic Test Reactions for Probing the Acidity and Basicity of Zeolites book January 2008
Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q) journal February 2012
Relativistic segmented contraction basis sets with core-valence correlation effects for atoms 57La through 71Lu: Sapporo-DK-nZP sets (n = D, T, Q) journal June 2012
Shape-selective alkylation of naphthalene and methylnaphthalene with methanol over H-ZSM-5 zeolite catalysts journal October 1986
Effects of added phosphorus on conversion of ethanol to propylene over ZSM-5 catalysts journal May 2012
A fast and robust algorithm for Bader decomposition of charge density journal June 2006
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach journal April 2005
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations journal September 2010
Transformation of ethanol into hydrocarbons on ZSM-5 zeolites modified with iron in different ways journal July 2008
Verifying the mechanism of the ethene-to-propene conversion on zeolite H-SSZ-13 journal May 2014
DFT-based microkinetic modeling of ethanol dehydration in H-ZSM-5 journal July 2016
Tracking the Chemical Transformations at the Brønsted Acid Site upon Water-Induced Deprotonation in a Zeolite Pore journal October 2017
New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community journal October 2019
Mechanistic Understanding of Catalytic Conversion of Ethanol to 1-Butene over 2D-Pillared MFI Zeolite journal December 2020
Anharmonicity and Confinement in Zeolites: Structure, Spectroscopy, and Adsorption Free Energy of Ethanol in H-ZSM-5 journal March 2016
Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations journal July 2020
Ethylene to Propylene by One-Pot Catalytic Cascade Reactions journal March 2015
Zeolite Structural Confinement Effects Enhance One-Pot Catalytic Conversion of Ethanol to Butadiene journal April 2017
Control of the Reaction Mechanism of Alkylaromatics Transalkylation by Means of Molecular Confinement Effects Associated to Zeolite Channel Architecture journal May 2019
New vistas in zeolite and molecular sieve catalysis journal March 1993
Inorganic Solid Acids and Their Use in Acid-Catalyzed Hydrocarbon Reactions journal May 1995
Time-Resolved Studies of Ethylene and Propylene Reactions in Zeolite H-MFI by In-Situ Fast IR Heating and UV Raman Spectroscopy journal October 2012
Mechanism of the Catalytic Conversion of Methanol to Hydrocarbons journal December 2012
Methanol Usage in Toluene Methylation with Medium and Large Pore Zeolites journal March 2013
Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption journal August 2012
A general hypothesis on zeolites physicochemical properties. Applications to adsorption, acidity, catalysis, and electrochemistry journal January 1979
IR Spectrum and Structure of Protonated Ethanol Dimer:  Implications for the Mobility of Excess Protons in Solution journal August 2004
Conversion of Methanol into Hydrocarbons over Zeolite H-ZSM-5:  Ethene Formation Is Mechanistically Separated from the Formation of Higher Alkenes journal November 2006
Quantitatively Probing the Al Distribution in Zeolites journal May 2014
Dehydration Pathways of 1-Propanol on HZSM-5 in the Presence and Absence of Water journal December 2015
Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n -Butane journal March 2016
Genesis and Stability of Hydronium Ions in Zeolite Channels journal January 2019
Activity of Cu–Al–Oxo Extra-Framework Clusters for Selective Methane Oxidation on Cu-Exchanged Zeolites journal July 2021
Crystal Structure of Dehydrated CsZSM-5 (5.8Al):  Evidence for Nonrandom Aluminum Distribution journal May 2000
FTIR Adsorption Studies of H 2 O and CH 3 OH in the Isostructural H-SSZ-13 and H-SAPO-34:  Formation of H-Bonded Adducts and Protonated Clusters journal April 2005
An Ethoxy Intermediate in Ethanol Dehydration on Brønsted Acid Sites in Zeolite journal June 2005
Framework Sites Preferred by Aluminum in Zeolite ZSM-5. Structure of a Fully Dehydrated, Fully Cs + -Exchanged ZSM-5 Crystal (MFI, Si/Al = 24) journal November 2011
Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KL II&III , KL I ) X-ray Absorption Near-Edge Spectra of α-Alumina, Sodium Aluminate, Aqueous Al 3+ ·(H 2 O) 6 , and Aqueous Al(OH) 4 journal June 2015
Direct Modeling of EXAFS Spectra from Molecular Dynamics Simulations journal January 1996
Calorimetric Study of Alcohol and Nitrile Adsorption Complexes in H-ZSM-5 journal May 1997
Stable single-unit-cell nanosheets of zeolite MFI as active and long-lived catalysts journal September 2009
Solvent-enabled control of reactivity for liquid-phase reactions of biomass-derived compounds journal February 2018
Reactive molecular simulations of protonation of water clusters and depletion of acidity in H-ZSM-5 zeolite journal January 2014
Calorimetric study on the state of C1–C4 alcohols sorbed on silicalite journal January 1989
Adsorption complexes of methanol on zeolite ZSM-5 journal January 1990
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases journal September 2007
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
A new mixing of Hartree–Fock and local density‐functional theories journal January 1993
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations journal May 2020
Acid Zeolites: An Attempt to Develop Unifying Concepts (P. H. Emmett Award Address, 1981) journal January 1982
Separable dual-space Gaussian pseudopotentials journal July 1996
Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure journal September 1998
Generalized Gradient Approximation Made Simple journal October 1996
ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT journal June 2005
Role of the ionic environment in enhancing the activity of reacting molecules in zeolite pores journal May 2021
Ab initio calculation of the dynamical properties of PPP and PPV journal January 2006