Structure–activity relationships on metal-oxides: alcohol dehydration

Kostestkyy, Pavlo; Yu, Jingye; Gorte, Raymond J.; Mpourmpakis, Giannis

doi:10.1039/c4cy00632a

Structure–activity relationships on metal-oxides: alcohol dehydration

Journal Article · Tue Dec 31 23:00:00 EST 2013 · Catalysis Science and Technology

DOI:https://doi.org/10.1039/c4cy00632a· OSTI ID:1385140

Kostestkyy, Pavlo; Yu, Jingye; Gorte, Raymond J.; Mpourmpakis, Giannis

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Catalysis Center for Energy Innovation (CCEI)

Sponsoring Organization:: USDOE SC Office of Basic Energy Sciences (SC-22)

DOE Contract Number:: SC0001004

OSTI ID:: 1385140

Journal Information:: Catalysis Science and Technology, Journal Name: Catalysis Science and Technology Journal Issue: 11 Vol. 4; ISSN CSTAGD; ISSN 2044-4753

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

References (40)

Dehydration of Alcohols on Aluminum Oxide Knözinger, H. Angewandte Chemie International Edition in English, Vol. 7, Issue 10 https://doi.org/10.1002/anie.196807911	journal	October 1968
The Effects of Bulk Titania Crystal Structure on the Adsorption and Reaction of Aliphatic Alcohols Lusvardi, V. S.; Barteau, M. A.; Farneth, W. E. Journal of Catalysis, Vol. 153, Issue 1 https://doi.org/10.1006/jcat.1995.1106	journal	April 1995
Kinetics and Selectivity of 2-Propanol Conversion on Oxidized Anatase TiO2 Rekoske, James E.; Barteau, Mark A. Journal of Catalysis, Vol. 165, Issue 1 https://doi.org/10.1006/jcat.1997.1467	journal	January 1997
Chemistry of and on TiO2-anatase surfaces by DFT calculations: a partial review Vittadini, Andrea; Casarin, Maurizio; Selloni, Annabella Theoretical Chemistry Accounts, Vol. 117, Issue 5-6 https://doi.org/10.1007/s00214-006-0191-4	journal	December 2006
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 Zhao, Yan; Truhlar, Donald G. Theoretical Chemistry Accounts, Vol. 120, Issue 1-3 https://doi.org/10.1007/s00214-007-0310-x	journal	July 2007
(100) facets of γ-Al2O3: The Active Surfaces for Alcohol Dehydration Reactions Kwak, Ja Hun; Mei, Donghai; Peden, Charles H. F. Catalysis Letters, Vol. 141, Issue 5 https://doi.org/10.1007/s10562-010-0496-8	journal	February 2011
Insights into the Geometry, Stability and Vibrational Properties of OH Groups on γ-Al2O3, TiO2-Anatase and MgO from DFT Calculations Chizallet, C.; Digne, M.; Arrouvel, C. Topics in Catalysis, Vol. 52, Issue 8 https://doi.org/10.1007/s11244-009-9262-9	journal	April 2009
The dehydration of alcohols on alumina XII. Kinetic isotope effects in the olefin formation from butanols Knozinger, H. Journal of Catalysis, Vol. 17, Issue 2 https://doi.org/10.1016/0021-9517(70)90098-9	journal	May 1970
The dehydration of alcohols on alumina XIV. Reactivity and mechanism Knozinger, H. Journal of Catalysis, Vol. 24, Issue 1 https://doi.org/10.1016/0021-9517(72)90007-3	journal	January 1972
Stoichiometric adsorption complexes in H-ZSM-5 Kofke, T. J. Gricus; Gorte, R. J.; Farneth, W. E. Journal of Catalysis, Vol. 114, Issue 1 https://doi.org/10.1016/0021-9517(88)90006-1	journal	November 1988
Thermal desorption of gases Redhead, P. A. Vacuum, Vol. 12, Issue 4 https://doi.org/10.1016/0042-207X(62)90978-8	journal	July 1962
Hydroxyl Groups on γ-Alumina Surfaces: A DFT Study Digne, M. Journal of Catalysis, Vol. 211, Issue 1 https://doi.org/10.1016/S0021-9517(02)93741-3	journal	October 2002
The dehydration of alcohols over aluminaI. The reaction scheme Knozinger, H.; Kohne, R. Journal of Catalysis, Vol. 5, Issue 2 https://doi.org/10.1016/S0021-9517(66)80007-6	journal	April 1966
Bifunctional pathways in catalysis by solid acids and bases Iglesia, E. Catalysis Today, Vol. 38, Issue 3 https://doi.org/10.1016/S0920-5861(97)81503-7	journal	November 1997
The adsorption and reaction of alcohols on TiO2 and Pd/TiO2 catalysts Bahruji, Hasliza; Bowker, Michael; Brookes, Catherine Applied Catalysis A: General, Vol. 454 https://doi.org/10.1016/j.apcata.2013.01.005	journal	March 2013
Rh(1%)@CexZr1−xO2–Al2O3 nanocomposites: Active and stable catalysts for ethanol steam reforming Montini, T.; Derogatis, L.; Gombac, V. Applied Catalysis B: Environmental, Vol. 71, Issue 3-4 https://doi.org/10.1016/j.apcatb.2006.09.003	journal	February 2007
Use of DFT to achieve a rational understanding of acid?basic properties of ?-alumina surfaces Digne, M. Journal of Catalysis, Vol. 226, Issue 1 https://doi.org/10.1016/j.jcat.2004.04.020	journal	August 2004
Effects of PH2O, PH2S, PH2 on the surface properties of anatase?TiO2 and ?-Al2O3: a DFT study Arrouvel, C. Journal of Catalysis, Vol. 226, Issue 2 https://doi.org/10.1016/j.jcat.2004.05.019	journal	September 2004
Biomass to chemicals: Catalytic conversion of glycerol/water mixtures into acrolein, reaction network Corma, A.; Huber, G.; Sauvanaud, L. Journal of Catalysis, Vol. 257, Issue 1 https://doi.org/10.1016/j.jcat.2008.04.016	journal	July 2008
First-Principles Investigation of Hydroxylated Monoclinic HfO ₂ Surfaces Mukhopadhyay, Atashi B.; Sanz, Javier Fdez.; Musgrave, Charles B. Chemistry of Materials, Vol. 18, Issue 15 https://doi.org/10.1021/cm060679r	journal	July 2006
Biobased Chemicals from Conception toward Industrial Reality: Lessons Learned and To Be Learned Dapsens, Pierre Y.; Mondelli, Cecilia; Pérez-Ramírez, Javier ACS Catalysis, Vol. 2, Issue 7 https://doi.org/10.1021/cs300124m	journal	June 2012
Mechanistic Study of Alcohol Dehydration on γ-Al ₂ O ₃ Roy, Sounak; Mpourmpakis, Giannis; Hong, Do-Young ACS Catalysis, Vol. 2, Issue 9 https://doi.org/10.1021/cs300176d	journal	July 2012
Kinetics and Mechanism of Ethanol Dehydration on γ-Al ₂ O ₃ : The Critical Role of Dimer Inhibition DeWilde, Joseph F.; Chiang, Hsu; Hickman, Daniel A. ACS Catalysis, Vol. 3, Issue 4 https://doi.org/10.1021/cs400051k	journal	February 2013
Density Functional Theory-Computed Mechanisms of Ethylene and Diethyl Ether Formation from Ethanol on γ-Al ₂ O ₃ (100) Christiansen, Matthew A.; Mpourmpakis, Giannis; Vlachos, Dionisios G. ACS Catalysis, Vol. 3, Issue 9 https://doi.org/10.1021/cs4002833	journal	August 2013
Atomic Layer Deposition of Hafnium Oxide from Hafnium Chloride and Water Mukhopadhyay, Atashi B.; Musgrave, Charles B.; Sanz, Javier Fdez. Journal of the American Chemical Society, Vol. 130, Issue 36 https://doi.org/10.1021/ja801616u	journal	August 2008
Structure and Stability of Aluminum Hydroxides: A Theoretical Study Digne, Mathieu; Sautet, Philippe; Raybaud, Pascal The Journal of Physical Chemistry B, Vol. 106, Issue 20 https://doi.org/10.1021/jp014182a	journal	May 2002
Periodic DFT and Atomistic Thermodynamic Modeling of the Surface Hydration Equilibria and Morphology of Monoclinic ZrO ₂ Nanocrystals Piskorz, Witold; Gryboś, Joanna; Zasada, Filip The Journal of Physical Chemistry C, Vol. 115, Issue 49 https://doi.org/10.1021/jp2086335	journal	November 2011
Chemistry of Lewis Acid–Base Pairs on Oxide Surfaces Metiu, Horia; Chrétien, Steeve; Hu, Zhenpeng The Journal of Physical Chemistry C, Vol. 116, Issue 19 https://doi.org/10.1021/jp301341t	journal	April 2012
Periodic DFT Study of the Tetragonal ZrO ₂ Nanocrystals: Equilibrium Morphology Modeling and Atomistic Surface Hydration Thermodynamics Piskorz, Witold; Gryboś, Joanna; Zasada, Filip The Journal of Physical Chemistry C, Vol. 116, Issue 36 https://doi.org/10.1021/jp3050059	journal	August 2012
Titania as an Early Transition Metal Oxide with a High Density of Lewis Acid Sites Workable in Water Nakajima, Kiyotaka; Noma, Ryouhei; Kitano, Masaaki The Journal of Physical Chemistry C, Vol. 117, Issue 31 https://doi.org/10.1021/jp404523r	journal	July 2013
Production of dimethylfuran for liquid fuels from biomass-derived carbohydrates Román-Leshkov, Yuriy; Barrett, Christopher J.; Liu, Zhen Y. Nature, Vol. 447, Issue 7147, p. 982-985 https://doi.org/10.1038/nature05923	journal	June 2007
Liquid-phase catalytic transfer hydrogenation and cyclization of levulinic acid and its esters to γ-valerolactone over metal oxide catalysts Chia, Mei; Dumesic, James A. Chemical Communications, Vol. 47, Issue 44 https://doi.org/10.1039/c1cc14748j	journal	January 2011
A perspective on the modeling of biomass processing Guo, Na; Caratzoulas, Stavros; Doren, Douglas J. Energy & Environmental Science, Vol. 5, Issue 5 https://doi.org/10.1039/c2ee02663e	journal	January 2012
Reactivity of metal oxide clusters with hydrogen peroxide and water – a DFT study evaluating the performance of different exchange–correlation functionals Lousada, Cláudio M.; Johansson, Adam Johannes; Brinck, Tore Physical Chemistry Chemical Physics, Vol. 15, Issue 15 https://doi.org/10.1039/c3cp44559c	journal	January 2013
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Catalytic Aluminas: Surface Models and Characterization of Surface Sites Knözinger, H.; Ratnasamy, P. Catalysis Reviews, Vol. 17, Issue 1 https://doi.org/10.1080/03602457808080878	journal	January 1978
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
Structure and Energetics of Water Adsorbed at TiO 2 Anatase \(101\) and \(001\) Surfaces Vittadini, A.; Selloni, A.; Rotzinger, F. P. Physical Review Letters, Vol. 81, Issue 14 https://doi.org/10.1103/PhysRevLett.81.2954	journal	October 1998
Production of Liquid Alkanes by Aqueous-Phase Processing of Biomass-Derived Carbohydrates Huber, George W.; Chheda, Juben N.; Barrett, Christopher J. Science, Vol. 308, Issue 5727, p. 1446-1450 https://doi.org/10.1126/science.1111166	journal	June 2005
Phase Modifiers Promote Efficient Production of Hydroxymethylfurfural from Fructose Roman-Leshkov, Yuriy; Chheda, Juben N.; Dumesic, James A. Science, Vol. 312, Issue 5782, p. 1933-1937 https://doi.org/10.1126/science.1126337	journal	June 2006

Similar Records

Structure-activity relationships on metal-oxides: alcohol dehydration

Journal Article · Wed Jun 11 00:00:00 EDT 2014 · Catal. Sci. Technol. · OSTI ID:1210269

Effects of metal oxide surface doping with phosphonic acid monolayers on alcohol dehydration activity and selectivity

Journal Article · Thu Jan 31 23:00:00 EST 2019 · Applied Catalysis. A, General · OSTI ID:1610817

Effects of metal oxide surface doping with phosphonic acid monolayers on alcohol dehydration activity and selectivity

Journal Article · Mon Dec 10 23:00:00 EST 2018 · Applied Catalysis. A, General · OSTI ID:1658630

Related Subjects

bio-inspired
biofuels (including algae and biomass)
catalysis (heterogeneous)
catalysis (homogeneous)
hydrogen and fuel cells
materials and chemistry by design
synthesis (novel materials)
synthesis (scalable processing)
synthesis (self-assembly)

Structure–activity relationships on metal-oxides: alcohol dehydration

Citation Formats

References (40)

Similar Records

Related Subjects