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Title: A density functional theory analysis of trends in glycerol decomposition on close-packed transition metal surfaces

Journal Article · · Physical Chemistry Chemical Physics. PCCP (Print)
DOI:https://doi.org/10.1039/C3CP44088E· OSTI ID:1382540

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Institute for Atom-efficient Chemical Transformations (IACT)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
DOE Contract Number:
AC02-06CH11357
OSTI ID:
1382540
Journal Information:
Physical Chemistry Chemical Physics. PCCP (Print), Vol. 15, Issue 17; Related Information: IACT partners with Argonne National Laboratory (lead); Brookhaven National Laboratory; Northwestern University; Purdue University; University of Wisconsin at Madison; ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English

References (58)

Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene journal June 2008
Projector augmented-wave method journal December 1994
Fuel cells for transportation journal January 1990
A Periodic Density Functional Theory Study of the Dehydrogenation of Methanol over Pt(111) journal February 2002
Oxygenate reaction pathways on transition metal surfaces journal May 1998
Universality in Heterogeneous Catalysis journal July 2002
Unravelling the Mechanism of Glycerol Hydrogenolysis over Rhodium Catalyst through Combined Experimental-Theoretical Investigations journal November 2011
Methanol Decomposition on Cu(111): A DFT Study journal June 2002
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Brønsted−Evans−Polanyi Relations journal April 2009
In Situ ATR-IR Spectroscopic and Reaction Kinetics Studies of Water−Gas Shift and Methanol Reforming on Pt/Al 2 O 3 Catalysts in Vapor and Liquid Phases journal February 2005
Aqueous-phase reforming of ethylene glycol on silica-supported metal catalysts journal June 2003
Production of Liquid Alkanes by Aqueous-Phase Processing of Biomass-Derived Carbohydrates journal June 2005
Sn-modified Ni catalysts for aqueous-phase reforming: Characterization and deactivation studies journal April 2005
Physical and Chemical Nature of the Scaling Relations between Adsorption Energies of Atoms on Metal Surfaces journal March 2012
Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces journal June 2008
Competitive Paths for Methanol Decomposition on Pt(111) journal March 2004
Production of Hydrogen by Steam Reforming of Glycerin on Ruthenium Catalyst journal July 2005
Ab initiomolecular dynamics for liquid metals journal January 1993
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives journal October 1999
A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal December 2000
High-precision sampling for Brillouin-zone integration in metals journal August 1989
A review of catalytic issues and process conditions for renewable hydrogen and alkanes by aqueous-phase reforming of oxygenated hydrocarbons over supported metal catalysts journal March 2005
Hydrogen from catalytic reforming of biomass-derived hydrocarbons in liquid water journal August 2002
Reaction Kinetics of Ethylene Glycol Reforming over Platinum in the Vapor versus Aqueous Phases journal August 2010
Hydrogenation of Ethylene and Dehydrogenation and Hydrogenolysis of Ethane on Pt(111) and Pt(211): A Density Functional Theory Study journal February 2010
Gas-phase conversion of glycerol to synthesis gas over carbon-supported platinum and platinum–rhenium catalysts journal April 2007
Aqueous Phase Glycerol Reforming by PtMo Bimetallic Nano-Particle Catalyst: Product Selectivity and Structural Characterization journal February 2012
Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces journal December 2011
Hydrogen Production from Glycerol Over Nickel Catalysts Supported on Al2O3 Modified by Mg, Zr, Ce or La journal April 2008
From Glycerol to Value-Added Products journal June 2007
Decomposition Pathways of Glycerol via C–H, O–H, and C–C Bond Scission on Pt(111): A Density Functional Theory Study journal September 2011
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Raney Ni-Sn Catalyst for H2 Production from Biomass-Derived Hydrocarbons journal June 2003
A First-Principles Study of Methanol Decomposition on Pt(111) journal June 2002
Special points for Brillouin-zone integrations journal June 1976
Structure Sensitivity of Methanol Electrooxidation on Transition Metals journal October 2009
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal May 1994
Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces journal July 2007
Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation journal August 1993
Enhancing H2 and CO Production from Glycerol Using Bimetallic Surfaces journal June 2008
Trends in methanol decomposition on transition metal alloy clusters from scaling and Brønsted–Evans–Polanyi relationships journal January 2012
Aqueous-phase reforming of ethylene glycol over supported Pt and Pd bimetallic catalysts journal February 2006
Towards understanding the bifunctional hydrodeoxygenation and aqueous phase reforming of glycerol journal February 2010
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation journal September 1992
Density Functional Theory Study of Selectivity Considerations for C–C Versus C–O Bond Scission in Glycerol Decomposition on Pt(111) journal May 2012
Activation barrier for adsorbate surface diffusion, heat of chemisorption, and adsorbate registry: theoretical interrelations journal October 1984
Chemoselective catalytic conversion of glycerol as a biorenewable source to valuable commodity chemicals journal January 2008
Conversion of Glycerol to Hydrogen via a Steam Reforming Process over Nickel Catalysts journal March 2008
Ab Initio Study of CO Hydrogenation to Oxygenates on Reduced Rh Terraces and Stepped Surfaces journal May 2010
Aqueous-phase reforming of oxygenated hydrocarbons over Sn-modified Ni catalysts journal February 2004
Hydrogen Production by Photo-Induced Reforming of Biomass Components and Derivatives at Ambient Conditions journal November 2007
Stability of intermediates in the glycerol hydrogenolysis on transition metal catalysts from first principles journal January 2011
Density Functional Theory-Derived Group Additivity and Linear Scaling Methods for Prediction of Oxygenate Stability on Metal Catalysts: Adsorption of Open-Ring Alcohol and Polyol Dehydrogenation Intermediates on Pt-Based Metals journal November 2010
Mechanism of the Water Gas Shift Reaction on Pt:  First Principles, Experiments, and Microkinetic Modeling journal March 2008
DFT studies for cleavage of C$z.sbnd;C and C$z.sbnd;O bonds in surface species derived from ethanol on Pt(111) journal August 2003
An overview of aqueous-phase catalytic processes for production of hydrogen and alkanes in a biorefinery journal January 2006