Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Computational Investigation of the Catalytic Hydrodeoxygenation of Propanoic Acid over a Cu(111) Surface

Journal Article · · Journal of Physical Chemistry. C
 [1];  [1];  [1];  [1];  [1];  [1]
  1. Department of Chemical Engineering, University of South Carolina, 301 South Main Street, Columbia, South Carolina 29208, United States
+ Show Author Affiliations

Not provided.

Research Organization:
Univ. of South Carolina, Columbia, SC (United States); Univ. of California, Oakland, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0007167; AC02-05CH11231
OSTI ID:
1850990
Journal Information:
Journal of Physical Chemistry. C, Vol. 125, Issue 35; ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (77)

Biofuels, greenhouse gases and climate change. A review January 2011
Biomass feedstocks for renewable fuel production: a review of the impacts of feedstock and pretreatment on the yield and product distribution of fast pyrolysis bio-oils and vapors January 2014
Biofuels and Biomass-To-Liquid Fuels in the Biorefinery: Catalytic Conversion of Lignocellulosic Biomass using Porous Materials October 2008
An NSF perspective on next generation hydrocarbon biorefineries September 2010
Dependence of biodiesel fuel properties on the structure of fatty acid alkyl esters June 2005
Evaluating strategies for catalytic upgrading of pyrolysis oil in liquid phase February 2014
Influence of fatty acid composition of raw materials on biodiesel properties January 2009
Catalytic routes for the conversion of biomass into liquid hydrocarbon transportation fuels January 2011
Liquid-Phase Catalytic Processing of Biomass-Derived Oxygenated Hydrocarbons to Fuels and Chemicals September 2007
Synthesis of Transportation Fuels from Biomass: Chemistry, Catalysts, and Engineering September 2006
Future Refining Catalysis - Introduction of Biomass Feedstocks January 2008
Chain growth mechanism on bimetallic surfaces for higher alcohol synthesis from syngas February 2015
Experimental and DFT Studies of the Conversion of Ethanol and Acetic Acid on PtSn-Based Catalysts † February 2005
Mechanistic insights into the effects of support on the reaction pathway for aqueous-phase hydrogenation of carboxylic acid over the supported Ru catalysts May 2014
Aqueous-phase hydrodeoxygenation of propanoic acid over the Ru/ZrO2 and Ru–Mo/ZrO2 catalysts January 2012
Kinetics of Aqueous-Phase Hydrogenation of Organic Acids and Their Mixtures over Carbon Supported Ruthenium Catalyst May 2007
Reaction kinetics measurements and analysis of reaction pathways for conversions of acetic acid, ethanol, and ethyl acetate over silica-supported Pt December 2001
Required catalytic properties for alkane production from carboxylic acids: Hydrodeoxygenation of acetic acid November 2013
Gas-phase, catalytic hydrodeoxygenation of propanoic acid, over supported group VIII noble metals: Metal and support effects January 2014
Aqueous-Phase Hydrogenation of Acetic Acid over Transition Metal Catalysts August 2010
Effects of hydrogen and water on the activity and selectivity of acetic acid hydrogenation on ruthenium January 2014
Acetic acid hydrogenation over supported platinum catalysts June 2000
Mechanistic insights on C O and C C bond activation and hydrogen insertion during acetic acid hydrogenation catalyzed by ruthenium clusters in aqueous medium August 2016
Solvent effects on the hydrodeoxygenation of propanoic acid over Pd(111) model surfaces January 2014
Solvation Effects in the Hydrodeoxygenation of Propanoic Acid over a Model Pd(211) Catalyst February 2016
Effect of Palladium Surface Structure on the Hydrodeoxygenation of Propanoic Acid: Identification of Active Sites January 2015
Microkinetic modeling of the decarboxylation and decarbonylation of propanoic acid over Pd(111) model surfaces based on parameters obtained from first principles September 2013
Theoretical Investigation of the Reaction Mechanism of the Decarboxylation and Decarbonylation of Propanoic Acid on Pd(111) Model Surfaces June 2012
Theoretical investigation of the decarboxylation and decarbonylation mechanism of propanoic acid over a Ru(0 0 0 1) model surface April 2015
Theoretical Investigation of Solvent Effects on the Hydrodeoxygenation of Propionic Acid over a Ni(111) Catalyst Model July 2020
Unraveling the mechanism of the hydrodeoxygenation of propionic acid over a Pt (1 1 1) surface in vapor and liquid phases January 2020
Investigation of the reaction mechanism of the hydrodeoxygenation of propionic acid over a Rh(1 1 1) surface: A first principles study November 2020
Insights into the mechanism of acetic acid hydrogenation to ethanol on Cu(111) surface August 2017
Insights into the preference of CHx(x=1–3) formation from CO hydrogenation on Cu(111) surface January 2013
The selectivity and activity of catalyst for CO hydrogenation to methanol and hydrocarbon: A comparative study on Cu, Co and Ni surfaces March 2016
First-Principles Study of C 2 Oxygenates Synthesis Directly from Syngas over CoCu Bimetallic Catalysts December 2014
Insights into the mechanism of ethanol formation from syngas on Cu and an expanded prediction of improved Cu-based catalyst September 2013
Insight into the mechanism and possibility of ethanol formation from syngas on Cu(100) surface August 2015
Mechanism of Methanol Synthesis on Cu through CO 2 and CO Hydrogenation February 2011
Theoretical Study of Methanol Synthesis from CO 2 Hydrogenation on Metal-Doped Cu(111) Surfaces December 2011
Microscopic View of the Active Sites for Selective Dehydrogenation of Formic Acid on Cu(111) November 2015
Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition March 2014
Novel Cu and Cu2In/aluminosilicate type catalysts for the reduction of biomass-derived volatile fatty acids to alcohols December 2012
Acetic acid hydroconversion over mono- and bimetallic indium doped catalysts supported on alumina and silicas of various textures January 2014
Selective reduction of acetic acid to ethanol over novel Cu2In/Al2O3 catalyst August 2013
Continuous Catalytic Deoxygenation of Waste Free Fatty Acid-Based Feeds to Fuel-Like Hydrocarbons Over a Supported Ni-Cu Catalyst January 2019
Effect of Cu and Sn promotion on the catalytic deoxygenation of model and algal lipids to fuel-like hydrocarbons over supported Ni catalysts August 2016
Effect of Cu promotion on cracking and methanation during the Ni-catalyzed deoxygenation of waste lipids and hemp seed oil to fuel-like hydrocarbons March 2018
Catalytic deoxygenation of oleic acid in continuous gas flow for the production of diesel-like hydrocarbons May 2011
Projector augmented-wave method December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method January 1999
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set July 1996
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set October 1996
Ab initiomolecular dynamics for liquid metals January 1993
Accurate and simple analytic representation of the electron-gas correlation energy June 1992
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation June 1986
Lattice parameters, densities, expansion coefficients and perfection of structure of Cu and of Cu–In α phase November 1969
Special points for Brillouin-zone integrations June 1976
A climbing image nudged elastic band method for finding saddle points and minimum energy paths December 2000
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points December 2000
Comparison of methods for finding saddle points without knowledge of the final states November 2004
Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method December 2005
New Implicit Solvation Scheme for Solid Surfaces October 2012
Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena February 1995
Refinement and Parametrization of COSMO-RS June 1998
A Method for Obtaining Liquid–Solid Adsorption Rates from Molecular Dynamics Simulations: Applied to Methanol on Pt(111) in H 2 O March 2020
An adsorption isotherm of multi-site occupancy model for homogeneous surface. January 1984
A Combined Kinetic−Quantum Mechanical Model for Assessment of Catalytic Cycles:  Application to Cross-Coupling and Heck Reactions March 2006
Kinetic-Quantum Chemical Model for Catalytic Cycles: The Haber−Bosch Process and the Effect of Reagent Concentration July 2008
Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates June 2009
Size and Support Effects for the Water–Gas Shift Catalysis over Gold Nanoparticles Supported on Model Al 2 O 3 and TiO 2 February 2012
Importance of the Metal-Oxide Interface in Catalysis: In Situ Studies of the Water-Gas Shift Reaction by Ambient-Pressure X-ray Photoelectron Spectroscopy April 2013
Participation of interfacial hydroxyl groups in the water-gas shift reaction over Au/MgO catalysts January 2017
Direct Identification of Active Surface Species for the Water–Gas Shift Reaction on a Gold–Ceria Catalyst February 2019
Mechanistic Role of Water on the Rate and Selectivity of Fischer-Tropsch Synthesis on Ruthenium Catalysts October 2013
Key Role of Surface Hydroxyl Groups in C–O Activation during Fischer–Tropsch Synthesis May 2016
Role of Surface Hydroxyl Species in Copper-Catalyzed Hydrogenation of Ketones July 2018

Similar Records

Related Subjects

Chemistry
Science & Technology - Other Topics
Materials Science