Adsorption of guaiacol on Fe (110) and Pd (111) from first principles

Hensley, Alyssa J. R.; Wang, Yong; McEwen, Jean-Sabin

doi:10.1016/j.susc.2015.10.030

Title: Adsorption of guaiacol on Fe (110) and Pd (111) from first principles

Authors:: Hensley, Alyssa J. R.; Wang, Yong; McEwen, Jean-Sabin

Publication Date:: 2016-06-01

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Office of Workforce Development for Teachers & Scientists (WDTS)

OSTI Identifier:: 1378136

Grant/Contract Number:: AC02-06CH11357; AC05-06OR23100; SC0014560; FG02-05ER15712

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Surface Science

Additional Journal Information:: Journal Name: Surface Science Journal Volume: 648 Journal Issue: C; Journal ID: ISSN 0039-6028

Publisher:: Elsevier

Country of Publication:: Netherlands

Language:: English

Citation Formats


                    Hensley, Alyssa J. R., Wang, Yong, and McEwen, Jean-Sabin. Adsorption of guaiacol on Fe (110) and Pd (111) from first principles.  Netherlands: N. p., 2016. 
Web.  doi:10.1016/j.susc.2015.10.030.

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                    Hensley, Alyssa J. R., Wang, Yong, & McEwen, Jean-Sabin. Adsorption of guaiacol on Fe (110) and Pd (111) from first principles.  Netherlands.  https://doi.org/10.1016/j.susc.2015.10.030

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                    Hensley, Alyssa J. R., Wang, Yong, and McEwen, Jean-Sabin. Wed .  
"Adsorption of guaiacol on Fe (110) and Pd (111) from first principles".  Netherlands.  https://doi.org/10.1016/j.susc.2015.10.030.

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@article{osti_1378136,

  title        = {Adsorption of guaiacol on Fe (110) and Pd (111) from first principles},

  author       = {Hensley, Alyssa J. R. and Wang, Yong and McEwen, Jean-Sabin},

  abstractNote = {},

  doi          = {10.1016/j.susc.2015.10.030},

  journal      = {Surface Science},

  number       = C,

  volume       = 648,

  place        = {Netherlands},

  year         = {2016},

  month        = {6}

}

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Title: Adsorption of guaiacol on Fe (110) and Pd (111) from first principles

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Advancing the Frontiers in Nanocatalysis, Biointerfaces, and Renewable Energy Conversion by Innovations of Surface Techniques journal, November 2009

Evolution of Structure and Chemistry of Bimetallic Nanoparticle Catalysts under Reaction Conditions journal, June 2010

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Enhanced Fe 2 O 3 Reducibility via Surface Modification with Pd: Characterizing the Synergy within Pd/Fe Catalysts for Hydrodeoxygenation Reactions journal, September 2014

Projector augmented-wave method journal, December 1994

Adsorption of phenol on Fe (110) and Pd (111) from first principles journal, December 2014

The effects of aluminum oxide in restructuring iron single crystal surfaces for ammonia synthesis journal, February 1987

Simulation of phenol formation from benzene with a Pd membrane reactor: ab initio periodic density functional study journal, February 2004

Van der Waals density functionals applied to solids journal, May 2011

Spin Polarization Study of Benzene Molecule Adsorbed on Fe(100) Surface with Metastable-Atom Deexcitation Spectroscopy and Density Functional Calculations journal, October 2007

Role of Oxophilic Supports in the Selective Hydrodeoxygenation of m-Cresol on Pd Catalysts journal, September 2014

Chemisorption of Benzene on Pt(111), Pd(111), and Rh(111) Metal Surfaces: A Structural and Vibrational Comparison from First Principles journal, May 2004

Adsorption of Naphthalene and Quinoline on Pt, Pd and Rh: A DFT Study journal, February 2008

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Chemical accuracy for the van der Waals density functional journal, December 2009

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals journal, March 1999

Aromatic adsorption on metals via first-principles density functional theory journal, July 2009

Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response journal, May 2013

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation journal, September 1992

Accurate and simple analytic representation of the electron-gas correlation energy journal, June 1992

Selective conversion of furfural to methylfuran over silica-supported NiFe bimetallic catalysts journal, November 2011

Different Product Distributions and Mechanistic Aspects of the Hydrodeoxygenation of m-Cresol over Platinum and Ruthenium Catalysts journal, September 2015

Tailoring the Adsorption of Benzene on PdFe Surfaces: A Density Functional Theory Study journal, November 2013

Synergistic Catalysis between Pd and Fe in Gas Phase Hydrodeoxygenation of m -Cresol journal, August 2014

Theoretical and Spectroscopic Study of the Effect of Ring Substitution on the Adsorption of Anisole on Platinum journal, April 2006

Selectivity and rate of activity decline of bimetallic catalysts journal, July 1984

Phenol Deoxygenation Mechanisms on Fe(110) and Pd(111) journal, December 2014

Role of Keto Intermediates in the Hydrodeoxygenation of Phenol over Pd on Oxophilic Supports journal, January 2015

Platinum-rhodium synergism in three-way automotive catalysts journal, March 1986

Ab initiomolecular dynamics for liquid metals journal, January 1993

Nanocatalysis I: Synthesis of Metal and Bimetallic Nanoparticles and Porous Oxides and Their Catalytic Reaction Studies journal, December 2014

Nanocatalysis II: In Situ Surface Probes of Nano-Catalysts and Correlative Structure–Reactivity Studies journal, November 2014

Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals journal, June 2004

The effects of potassium on ammonia synthesis over iron single-crystal surfaces journal, January 1988

Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding journal, December 2012

Iron alloy Fischer-Tropsch catalysts IV. Reaction and selectivity studies of the FeCo system journal, February 1984

Molecular Studies of Model Surfaces of Metals from Single Crystals to Nanoparticles under Catalytic Reaction Conditions. Evolution from Prenatal and Postmortem Studies of Catalysts † journal, November 2010

Phenol near Ni(111), Ni(110), and Ni(221) surfaces in a vertical ring geometry: A density functional study of the oxygen-surface bonding and O-H cleavage journal, March 2007

Carbon-supported bimetallic Pd–Fe catalysts for vapor-phase hydrodeoxygenation of guaiacol journal, October 2013

Density-functional study of the adsorption of benzene on the (111), (100) and (110) surfaces of nickel journal, January 2001

Selective conversion of m-cresol to toluene over bimetallic Ni–Fe catalysts journal, July 2014

Generalized Gradient Approximation Made Simple
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Advancing the Frontiers in Nanocatalysis, Biointerfaces, and Renewable Energy Conversion by Innovations of Surface Techniques
journal, November 2009

Evolution of Structure and Chemistry of Bimetallic Nanoparticle Catalysts under Reaction Conditions
journal, June 2010

Gas-phase hydrodeoxygenation of guaiacol over Fe/SiO2 catalyst
journal, April 2012

Enhanced Fe ₂ O ₃ Reducibility via Surface Modification with Pd: Characterizing the Synergy within Pd/Fe Catalysts for Hydrodeoxygenation Reactions
journal, September 2014

Projector augmented-wave method
journal, December 1994

Adsorption of phenol on Fe (110) and Pd (111) from first principles
journal, December 2014

The effects of aluminum oxide in restructuring iron single crystal surfaces for ammonia synthesis
journal, February 1987

Simulation of phenol formation from benzene with a Pd membrane reactor: ab initio periodic density functional study
journal, February 2004

Van der Waals density functionals applied to solids
journal, May 2011

Spin Polarization Study of Benzene Molecule Adsorbed on Fe(100) Surface with Metastable-Atom Deexcitation Spectroscopy and Density Functional Calculations
journal, October 2007

Role of Oxophilic Supports in the Selective Hydrodeoxygenation of m-Cresol on Pd Catalysts
journal, September 2014

Chemisorption of Benzene on Pt(111), Pd(111), and Rh(111) Metal Surfaces: A Structural and Vibrational Comparison from First Principles
journal, May 2004

Adsorption of Naphthalene and Quinoline on Pt, Pd and Rh: A DFT Study
journal, February 2008

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Chemical accuracy for the van der Waals density functional
journal, December 2009

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
journal, March 1999

Aromatic adsorption on metals via first-principles density functional theory
journal, July 2009

Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response
journal, May 2013

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992

Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992

Selective conversion of furfural to methylfuran over silica-supported NiFe bimetallic catalysts
journal, November 2011

Different Product Distributions and Mechanistic Aspects of the Hydrodeoxygenation of m-Cresol over Platinum and Ruthenium Catalysts
journal, September 2015

Tailoring the Adsorption of Benzene on PdFe Surfaces: A Density Functional Theory Study
journal, November 2013

Synergistic Catalysis between Pd and Fe in Gas Phase Hydrodeoxygenation of m -Cresol
journal, August 2014

Theoretical and Spectroscopic Study of the Effect of Ring Substitution on the Adsorption of Anisole on Platinum
journal, April 2006

Selectivity and rate of activity decline of bimetallic catalysts
journal, July 1984

Phenol Deoxygenation Mechanisms on Fe(110) and Pd(111)
journal, December 2014

Role of Keto Intermediates in the Hydrodeoxygenation of Phenol over Pd on Oxophilic Supports
journal, January 2015

Platinum-rhodium synergism in three-way automotive catalysts
journal, March 1986

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Nanocatalysis I: Synthesis of Metal and Bimetallic Nanoparticles and Porous Oxides and Their Catalytic Reaction Studies
journal, December 2014

Nanocatalysis II: In Situ Surface Probes of Nano-Catalysts and Correlative Structure–Reactivity Studies
journal, November 2014

Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals
journal, June 2004

The effects of potassium on ammonia synthesis over iron single-crystal surfaces
journal, January 1988

Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding
journal, December 2012

Iron alloy Fischer-Tropsch catalysts IV. Reaction and selectivity studies of the FeCo system
journal, February 1984

Molecular Studies of Model Surfaces of Metals from Single Crystals to Nanoparticles under Catalytic Reaction Conditions. Evolution from Prenatal and Postmortem Studies of Catalysts ^†
journal, November 2010

Phenol near Ni(111), Ni(110), and Ni(221) surfaces in a vertical ring geometry: A density functional study of the oxygen-surface bonding and O-H cleavage
journal, March 2007

Carbon-supported bimetallic Pd–Fe catalysts for vapor-phase hydrodeoxygenation of guaiacol
journal, October 2013

Density-functional study of the adsorption of benzene on the (111), (100) and (110) surfaces of nickel
journal, January 2001

Selective conversion of m-cresol to toluene over bimetallic Ni–Fe catalysts
journal, July 2014