Effect of zeolite confinement on the conversion of 1-butanol to butene isomers: mechanistic insights from DFT based microkinetic modelling

The Degree of Rate Control: A Powerful Tool for Catalysis Research

(2017) Charles T. Campbell   ACS Catalysis

Mechanistic insights into the formation of butene isomers from 1-butanol in H-ZSM-5: DFT based microkinetic modelling

(2017) Mathew John et al.   Catalysis Science & Technology

Insights into the Reaction Mechanism of Ethanol Conversion into Hydrocarbons on H-ZSM-5

(2016) Kristof Van der Borght et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

DFT-based microkinetic modeling of ethanol dehydration in H-ZSM-5

(2016) Konstantinos Alexopoulos et al.   JOURNAL OF CATALYSIS

First-Principles Kinetic Study on the Effect of the Zeolite Framework on 1-Butanol Dehydration

(2016) Mathew John et al.   ACS Catalysis

Identification oftert-Butyl Cations in Zeolite H-ZSM-5: Evidence from NMR Spectroscopy and DFT Calculations

(2015) Weili Dai et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2015) Thanh Khoa Phung et al.   APPLIED CATALYSIS A-GENERAL

Adsorption thermodynamics of C1–C4 alcohols in H-FAU, H-MOR, H-ZSM-5, and H-ZSM-22

(2015) Cuong M. Nguyen et al.   JOURNAL OF CATALYSIS

The role of spatial constraints and entropy in the adsorption and transformation of hydrocarbons catalyzed by zeolites

(2015) Tomáš Bučko et al.   JOURNAL OF CATALYSIS

Reaction path analysis for 1-butanol dehydration in H-ZSM-5 zeolite: Ab initio and microkinetic modeling

(2015) Mathew John et al.   JOURNAL OF CATALYSIS

Revisiting carbenium chemistry on amorphous silica-alumina: Unraveling their milder acidity as compared to zeolites

(2015) Fabien Leydier et al.   JOURNAL OF CATALYSIS

Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab initio Theory and Experiment for H-Chabazite

(2015) GiovanniMaria Piccini et al.   Journal of Physical Chemistry C

Dehydration Pathways of 1-Propanol on HZSM-5 in the Presence and Absence of Water

(2015) Yuchun Zhi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Predicting accurate absolute binding energies in aqueous solution: thermodynamic considerations for electronic structure methods

(2015) Jan H. Jensen   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

New Stories of Zeolite Structures: Their Descriptions, Determinations, Predictions, and Evaluations

(2014) Yi Li et al.   CHEMICAL REVIEWS

Effect of Anharmonicity on Adsorption Thermodynamics

(2014) GiovanniMaria Piccini et al.   Journal of Chemical Theory and Computation

Predicting adsorption enthalpies on silicalite and HZSM-5: A benchmark study on DFT strategies addressing dispersion interactions

(2014) Cheng-chau Chiu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Following Solid-Acid-Catalyzed Reactions by MAS NMR Spectroscopy in Liquid Phase-Zeolite-Catalyzed Conversion of Cyclohexanol in Water

(2013) Aleksei Vjunov et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

1-Butene oligomerization over ZSM-5 zeolite: Part 1 – Effect of reaction conditions

(2013) A. Coelho et al.   FUEL

Chemicals from biobutanol: technologies and markets

(2012) Mark Mascal   Biofuels Bioproducts & Biorefining-Biofpr

Synthesis of ZSM-5 Zeolites with Defined Distribution of Al Atoms in the Framework and Multinuclear MAS NMR Analysis of the Control of Al Distribution

(2012) Jiri Dedecek et al.   CHEMISTRY OF MATERIALS

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

The skeletal isomerization in ferrierite: A theoretical assessment of the bi-molecular conversion of cis-butene to iso-butene

(2012) Duangkamol Gleeson   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Skeletal Isomerization of 1-Butene over Ferrierite Zeolite: A Quantum Chemical Analysis of Structures and Reaction Mechanisms

(2012) Chularat Wattanakit et al.   Journal of Physical Chemistry C

The Roles of Entropy and Enthalpy in Stabilizing Ion-Pairs at Transition States in Zeolite Acid Catalysis

(2011) Rajamani Gounder et al.   ACCOUNTS OF CHEMICAL RESEARCH

n-Butanol to iso-butene in one-step over zeolite catalysts

(2011) Dazhi Zhang et al.   APPLIED CATALYSIS A-GENERAL

Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies

(2011) Bart A. De Moor et al.   Journal of Chemical Theory and Computation

Skeletal Isomerization of Butene in Ferrierite: Assessing the Energetic and Structural Differences between Carbenium and Alkoxide Based Pathways

(2011) Duangkamol Gleeson   JOURNAL OF PHYSICAL CHEMISTRY A

Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation

(2011) Raphael F. Ribeiro et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Complex Analysis of the Aluminum Siting in the Framework of Silicon-Rich Zeolites. A Case Study on Ferrierites

(2011) Jiri Dedecek et al.   Journal of Physical Chemistry C

Theoretical Study of the Adsorption of the Butanol Isomers in H-ZSM-5

(2011) Cuong M. Nguyen et al.   Journal of Physical Chemistry C

Fuel options: The ideal biofuel

(2011) Neil Savage   NATURE

One-step dehydration and isomerisation of n-butanol to iso-butene over zeolite catalysts

(2010) Dazhi Zhang et al.   CHEMICAL COMMUNICATIONS

Catalytic consequences of hydroxyl group location on the rate and mechanism of parallel dehydration reactions of ethanol over acidic zeolites

(2010) Hsu Chiang et al.   JOURNAL OF CATALYSIS

Theoretical study of the adsorption of C1–C4 primary alcohols in H-ZSM-5

(2010) Cuong M. Nguyen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Physisorption and chemisorption of alkanes and alkenes in H-FAU: a combined ab initio–statistical thermodynamics study

(2009) Bart A. De Moor et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Protonation of water clusters in the cavities of acidic zeolites: (H2O)n·H-chabazite, n = 1–4

(2009) Mikhail V. Vener et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Link between Reactivity and Local Structure in Acid Catalysis on Zeolites

(2008) Aditya Bhan et al.   ACCOUNTS OF CHEMICAL RESEARCH

Highly Efficient Zirconium-Catalyzed Batch Conversion of 1-Butene: A New Route to Jet Fuels

(2008) Michael E. Wright et al.   ENERGY & FUELS

Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory

(2008) Torsten Kerber et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Computational characterization and modeling of buckyball tweezers: density functional study of concave–convex π⋯π interactions

(2008) Yan Zhao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS