The dissociative chemisorption of water on Ni(111): Mode- and bond-selective chemistry on metal surfaces

Farjamnia, Azar; Jackson, Bret

doi:10.1063/1.4922625

Title: The dissociative chemisorption of water on Ni(111): Mode- and bond-selective chemistry on metal surfaces

Authors:

Farjamnia, Azar ^[1];

^[1]

Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003, USA

Publication Date:: Sun Jun 21 00:00:00 EDT 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 1228274

Grant/Contract Number:: FG02-87ER13744

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 142 Journal Issue: 23; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Farjamnia, Azar, and Jackson, Bret. The dissociative chemisorption of water on Ni(111): Mode- and bond-selective chemistry on metal surfaces.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4922625.

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                    Farjamnia, Azar, & Jackson, Bret. The dissociative chemisorption of water on Ni(111): Mode- and bond-selective chemistry on metal surfaces.  United States.  https://doi.org/10.1063/1.4922625

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                    Farjamnia, Azar, and Jackson, Bret. Sun .  
"The dissociative chemisorption of water on Ni(111): Mode- and bond-selective chemistry on metal surfaces".  United States.  https://doi.org/10.1063/1.4922625.

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@article{osti_1228274,

  title        = {The dissociative chemisorption of water on Ni(111): Mode- and bond-selective chemistry on metal surfaces},

  author       = {Farjamnia, Azar and Jackson, Bret},

  abstractNote = {},

  doi          = {10.1063/1.4922625},

  journal      = {Journal of Chemical Physics},

  number       = 23,

  volume       = 142,

  place        = {United States},

  year         = {Sun Jun 21 00:00:00 EDT 2015},

  month        = {Sun Jun 21 00:00:00 EDT 2015}

}

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Title: The dissociative chemisorption of water on Ni(111): Mode- and bond-selective chemistry on metal surfaces

Citation Formats

The interaction of water with solid surfaces: Fundamental aspects journal, October 1987

The temperature dependence of methane dissociation on Ni(111) and Pt(111): Mixed quantum-classical studies of the lattice response journal, April 2010

Generalized Gradient Approximation Made Simple journal, October 1996

Dissociative Chemisorption of Methane on Pt(110)-(1×2): Effects of Lattice Motion on Reactions at Step Edges journal, May 2013

Enhancing dissociative chemisorption of H2O on Cu(111) via vibrational excitation journal, June 2012

On the Analytical Mechanics of Chemical Reactions. Quantum Mechanics of Linear Collisions journal, December 1966

On the Analytical Mechanics of Chemical Reactions. Classical Mechanics of Linear Collisions journal, December 1966

Ab Initio Molecular Dynamics Calculations versus Quantum-State-Resolved Experiments on CHD 3 + Pt(111): New Insights into a Prototypical Gas–Surface Reaction journal, March 2014

Projector augmented-wave method journal, December 1994

Comparative study of water dissociation on Rh(111) and Ni(111) studied with first principles calculations journal, April 2007

The dissociative chemisorption of methane on Ni(100) and Ni(111): Classical and quantum studies based on the reaction path Hamiltonian journal, November 2013

Chemically Accurate Simulation of a Prototypical Surface Reaction: H2 Dissociation on Cu(111) journal, November 2009

Methane Dissociation on Ni(111): A New Understanding of the Lattice Effect journal, December 2009

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

Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: Rigorous examination of Polanyi's rules and proposition of sudden vector projection (SVP) model journal, June 2013

The interaction of water with solid surfaces: fundamental aspects revisited journal, May 2002

Dynamics of Water Dissociative Chemisorption on Ni(111): Effects of Impact Sites and Incident Angles journal, April 2015

Towards Bond Selective Chemistry from First Principles: Methane on Metal Surfaces journal, January 2014

Water dissociation on Cu (111): Effects of molecular orientation, rotation, and vibration on reactivity journal, September 2012

A time‐dependent approach to flux calculation in molecular photofragmentation: Vibrational predissociation of HF–DF journal, January 1995

Ab initiomolecular dynamics for liquid metals journal, January 1993

Reaction path Hamiltonian for polyatomic molecules journal, January 1980

The dissociative chemisorption of methane on Ni(100): Reaction path description of mode-selective chemistry journal, September 2011

Water dissociation on Ni(100) and Ni(111): Effect of surface temperature on reactivity journal, November 2013

Water Gas Shift Catalysis journal, September 2009

Density Functional Theory Comparison of Water Dissociation Steps on Cu, Au, Ni, Pd, and Pt journal, April 2009

Bond‐selected bimolecular chemistry: H+HOD(4ν OH )→OD+H 2 journal, May 1990

On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper journal, January 2008

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] journal, February 1997

Methane dissociation and adsorption on Ni(111), Pt(111), Ni(100), Pt(100), and Pt(110)-(1×2): Energetic study journal, February 2010

Trends in low-temperature water?gas shift reactivity on transition metals journal, January 2005

Bond‐specific chemistry: OD:OH product ratios for the reactions H+HOD(100) and H+HOD(001) journal, December 1991

Time-Dependent Wave Packet Approach to State-to-State Reactive Scattering and Application to H + O 2 Reaction journal, January 1996

Vibrationally mediated bond selective dissociative chemisorption of HOD on Cu(111) journal, January 2013

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

WKB approximation for the reaction‐path Hamiltonian: Application to variational transition state theory, vibrationally adiabatic excited‐state barrier heights, and resonance calculations journal, July 1984

The dissociative chemisorption of methane on Ni(111): The effects of molecular vibration and lattice motion journal, May 2013

Vibrationally Promoted Dissociation of Water on Ni(111) journal, May 2014

A kinetic model of the water gas shift reaction journal, April 1992

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

CH4 dissociation on metals: a quantum dynamics model journal, November 1991

Dissociative chemisorption of methane on metal surfaces: Tests of dynamical assumptions using quantum models and ab initio molecular dynamics journal, August 2014

Prediction of Mode Specificity, Bond Selectivity, Normal Scaling, and Surface Lattice Effects in Water Dissociative Chemisorption on Several Metal Surfaces Using the Sudden Vector Projection Model journal, November 2014

Trends of Water Gas Shift Reaction on Close-Packed Transition Metal Surfaces journal, May 2010

Dissociative Chemisorption of Methane on Ni and Pt Surfaces: Mode-Specific Chemistry and the Effects of Lattice Motion journal, September 2014

Mode and Bond Selectivities in Methane Dissociative Chemisorption: Quasi-Classical Trajectory Studies on Twelve-Dimensional Potential Energy Surface journal, July 2013

A systematic theoretical study of water dissociation on clean and oxygen-preadsorbed transition metals journal, November 2006

Effects of reactant internal excitation and orientation on dissociative chemisorption of H 2 O on Cu(111): Quasi-seven-dimensional quantum dynamics on a refined potential energy surface journal, January 2013

The interaction of water with solid surfaces: Fundamental aspects
journal, October 1987

The temperature dependence of methane dissociation on Ni(111) and Pt(111): Mixed quantum-classical studies of the lattice response
journal, April 2010

Generalized Gradient Approximation Made Simple
journal, October 1996

Dissociative Chemisorption of Methane on Pt(110)-(1×2): Effects of Lattice Motion on Reactions at Step Edges
journal, May 2013

Enhancing dissociative chemisorption of H2O on Cu(111) via vibrational excitation
journal, June 2012

On the Analytical Mechanics of Chemical Reactions. Quantum Mechanics of Linear Collisions
journal, December 1966

On the Analytical Mechanics of Chemical Reactions. Classical Mechanics of Linear Collisions
journal, December 1966

Ab Initio Molecular Dynamics Calculations versus Quantum-State-Resolved Experiments on CHD ₃ + Pt(111): New Insights into a Prototypical Gas–Surface Reaction
journal, March 2014

Projector augmented-wave method
journal, December 1994

Comparative study of water dissociation on Rh(111) and Ni(111) studied with first principles calculations
journal, April 2007

The dissociative chemisorption of methane on Ni(100) and Ni(111): Classical and quantum studies based on the reaction path Hamiltonian
journal, November 2013

Chemically Accurate Simulation of a Prototypical Surface Reaction: H2 Dissociation on Cu(111)
journal, November 2009

Methane Dissociation on Ni(111): A New Understanding of the Lattice Effect
journal, December 2009

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

Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: Rigorous examination of Polanyi's rules and proposition of sudden vector projection (SVP) model
journal, June 2013

The interaction of water with solid surfaces: fundamental aspects revisited
journal, May 2002

Dynamics of Water Dissociative Chemisorption on Ni(111): Effects of Impact Sites and Incident Angles
journal, April 2015

Towards Bond Selective Chemistry from First Principles: Methane on Metal Surfaces
journal, January 2014

Water dissociation on Cu (111): Effects of molecular orientation, rotation, and vibration on reactivity
journal, September 2012

A time‐dependent approach to flux calculation in molecular photofragmentation: Vibrational predissociation of HF–DF
journal, January 1995

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Reaction path Hamiltonian for polyatomic molecules
journal, January 1980

The dissociative chemisorption of methane on Ni(100): Reaction path description of mode-selective chemistry
journal, September 2011

Water dissociation on Ni(100) and Ni(111): Effect of surface temperature on reactivity
journal, November 2013

Water Gas Shift Catalysis
journal, September 2009

Density Functional Theory Comparison of Water Dissociation Steps on Cu, Au, Ni, Pd, and Pt
journal, April 2009

Bond‐selected bimolecular chemistry: H+HOD(4ν _OH )→OD+H ₂
journal, May 1990

On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper
journal, January 2008

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997

Methane dissociation and adsorption on Ni(111), Pt(111), Ni(100), Pt(100), and Pt(110)-(1×2): Energetic study
journal, February 2010

Trends in low-temperature water?gas shift reactivity on transition metals
journal, January 2005

Bond‐specific chemistry: OD:OH product ratios for the reactions H+HOD(100) and H+HOD(001)
journal, December 1991

Time-Dependent Wave Packet Approach to State-to-State Reactive Scattering and Application to H + O ₂ Reaction
journal, January 1996

Vibrationally mediated bond selective dissociative chemisorption of HOD on Cu(111)
journal, January 2013

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

WKB approximation for the reaction‐path Hamiltonian: Application to variational transition state theory, vibrationally adiabatic excited‐state barrier heights, and resonance calculations
journal, July 1984

The dissociative chemisorption of methane on Ni(111): The effects of molecular vibration and lattice motion
journal, May 2013

Vibrationally Promoted Dissociation of Water on Ni(111)
journal, May 2014

A kinetic model of the water gas shift reaction
journal, April 1992

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

CH4 dissociation on metals: a quantum dynamics model
journal, November 1991

Dissociative chemisorption of methane on metal surfaces: Tests of dynamical assumptions using quantum models and ab initio molecular dynamics
journal, August 2014

Prediction of Mode Specificity, Bond Selectivity, Normal Scaling, and Surface Lattice Effects in Water Dissociative Chemisorption on Several Metal Surfaces Using the Sudden Vector Projection Model
journal, November 2014

Trends of Water Gas Shift Reaction on Close-Packed Transition Metal Surfaces
journal, May 2010

Dissociative Chemisorption of Methane on Ni and Pt Surfaces: Mode-Specific Chemistry and the Effects of Lattice Motion
journal, September 2014

Mode and Bond Selectivities in Methane Dissociative Chemisorption: Quasi-Classical Trajectory Studies on Twelve-Dimensional Potential Energy Surface
journal, July 2013

A systematic theoretical study of water dissociation on clean and oxygen-preadsorbed transition metals
journal, November 2006

Effects of reactant internal excitation and orientation on dissociative chemisorption of H ₂ O on Cu(111): Quasi-seven-dimensional quantum dynamics on a refined potential energy surface
journal, January 2013