Density Functional Theory Calculations and Analysis of Reaction Pathways for Reduction of Nitric Oxide by Hydrogen on Pt(111)

Farberow, Carrie A.; Dumesic, James A.; Mavrikakis, Manos

doi:10.1021/cs500668k

Title: Density Functional Theory Calculations and Analysis of Reaction Pathways for Reduction of Nitric Oxide by Hydrogen on Pt(111)

Authors:

Farberow, Carrie A. ^[1]; Dumesic, James A. ^[1]; Mavrikakis, Manos ^[1]

Department of Chemical and Biological Engineering, University of Wisconsin, Madison, Wisconsin 53706, United States

Publication Date:: Thu Sep 04 00:00:00 EDT 2014

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1154748

Grant/Contract Number:: FG02-05ER15731

Resource Type:: Published Article

Journal Name:: ACS Catalysis

Additional Journal Information:: Journal Name: ACS Catalysis Journal Volume: 4 Journal Issue: 10; Journal ID: ISSN 2155-5435

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Farberow, Carrie A., Dumesic, James A., and Mavrikakis, Manos. Density Functional Theory Calculations and Analysis of Reaction Pathways for Reduction of Nitric Oxide by Hydrogen on Pt(111).  United States: N. p., 2014. 
Web.  doi:10.1021/cs500668k.

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                    Farberow, Carrie A., Dumesic, James A., & Mavrikakis, Manos. Density Functional Theory Calculations and Analysis of Reaction Pathways for Reduction of Nitric Oxide by Hydrogen on Pt(111).  United States.  https://doi.org/10.1021/cs500668k

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                    Farberow, Carrie A., Dumesic, James A., and Mavrikakis, Manos. Thu .  
"Density Functional Theory Calculations and Analysis of Reaction Pathways for Reduction of Nitric Oxide by Hydrogen on Pt(111)".  United States.  https://doi.org/10.1021/cs500668k.

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@article{osti_1154748,

  title        = {Density Functional Theory Calculations and Analysis of Reaction Pathways for Reduction of Nitric Oxide by Hydrogen on Pt(111)},

  author       = {Farberow, Carrie A. and Dumesic, James A. and Mavrikakis, Manos},

  abstractNote = {},

  doi          = {10.1021/cs500668k},

  journal      = {ACS Catalysis},

  number       = 10,

  volume       = 4,

  place        = {United States},

  year         = {Thu Sep 04 00:00:00 EDT 2014},

  month        = {Thu Sep 04 00:00:00 EDT 2014}

}

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Title: Density Functional Theory Calculations and Analysis of Reaction Pathways for Reduction of Nitric Oxide by Hydrogen on Pt(111)

Citation Formats

Molecular-level descriptions of surface chemistry in kinetic models using density functional theory journal, November 2004

Projector augmented-wave method journal, December 1994

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

A Transient Kinetic Study of the Mechanism of the NO+H2 Reaction over Pt/SiO2 Catalysts journal, September 1999

A molecular beam study on the interaction of NO with a Pt(111) surface journal, March 1982

Binding states and decomposition of NO on single crystal planes of Pt journal, August 1981

Mechanisms of the various nitric oxide reduction reactions on a platinum-rhodium (100) alloy single crystal surface journal, February 1992

Special points for Brillouin-zone integrations journal, June 1976

Pt-Cu Core-Shell and Alloy Nanoparticles for Heterogeneous NOx Reduction: Anomalous Stability and Reactivity of a Core-Shell Nanostructure journal, July 2005

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

Nitric oxide reduction by alumina-supported rhodium, palladium, and platinum. 1. Intrinsic activities and selectivities journal, September 1987

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

Microcalorimetric Heats of Adsorption for CO, NO, and Oxygen on Pt{110} journal, January 1996

Catalysis for NOx abatement journal, November 2009

In situ high-resolution XPS studies on adsorption of NO on Pt( 111 ) journal, April 2003

Energetics, geometry and spin density of NO chemisorbed on Pt{111} journal, March 1998

Density functional theory study of the energetics, electronic structure, and core-level shifts of NO adsorption on the Pt(111) surface journal, May 2009

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

Decomposition and reduction of NO on transition metal surfaces: bond order conservation Morse potential analysis journal, May 1993

Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111) journal, December 1992

A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal, December 2000

Atomic and molecular adsorption on Pt(111) journal, August 2005

CO- and NO-Induced Disintegration and Redispersion of Three-Way Catalysts Rhodium, Palladium, and Platinum: An ab Initio Thermodynamics Study journal, April 2014

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points journal, December 2000

DFT-GGA errors in NO chemisorption energies on (111) transition metal surfaces journal, March 2014

NO decomposition and reduction on Pt/Al2O3 powder and monolith catalysts using the TAP reactor journal, August 2009

The catalytic chemistry of nitric oxide journal, June 1974

A first-principles study of surface and subsurface H on and in Ni(111): diffusional properties and coverage-dependent behavior journal, August 2003

Composition, structure, and stability of RuO 2 ( 110 ) as a function of oxygen pressure journal, December 2001

Mechanism of Methanol Synthesis on Cu through CO 2 and CO Hydrogenation journal, February 2011

Molecular-level descriptions of surface chemistry in kinetic models using density functional theory
journal, November 2004

Projector augmented-wave method
journal, December 1994

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

A Transient Kinetic Study of the Mechanism of the NO+H2 Reaction over Pt/SiO2 Catalysts
journal, September 1999

A molecular beam study on the interaction of NO with a Pt(111) surface
journal, March 1982

Binding states and decomposition of NO on single crystal planes of Pt
journal, August 1981

Mechanisms of the various nitric oxide reduction reactions on a platinum-rhodium (100) alloy single crystal surface
journal, February 1992

Special points for Brillouin-zone integrations
journal, June 1976

Pt-Cu Core-Shell and Alloy Nanoparticles for Heterogeneous NOx Reduction: Anomalous Stability and Reactivity of a Core-Shell Nanostructure
journal, July 2005

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

Nitric oxide reduction by alumina-supported rhodium, palladium, and platinum. 1. Intrinsic activities and selectivities
journal, September 1987

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

Microcalorimetric Heats of Adsorption for CO, NO, and Oxygen on Pt{110}
journal, January 1996

Catalysis for NOx abatement
journal, November 2009

In situ high-resolution XPS studies on adsorption of NO on Pt( 111 )
journal, April 2003

Energetics, geometry and spin density of NO chemisorbed on Pt{111}
journal, March 1998

Density functional theory study of the energetics, electronic structure, and core-level shifts of NO adsorption on the Pt(111) surface
journal, May 2009

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

Decomposition and reduction of NO on transition metal surfaces: bond order conservation Morse potential analysis
journal, May 1993

Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)
journal, December 1992

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

Atomic and molecular adsorption on Pt(111)
journal, August 2005

CO- and NO-Induced Disintegration and Redispersion of Three-Way Catalysts Rhodium, Palladium, and Platinum: An ab Initio Thermodynamics Study
journal, April 2014

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

DFT-GGA errors in NO chemisorption energies on (111) transition metal surfaces
journal, March 2014

NO decomposition and reduction on Pt/Al2O3 powder and monolith catalysts using the TAP reactor
journal, August 2009

The catalytic chemistry of nitric oxide
journal, June 1974

A first-principles study of surface and subsurface H on and in Ni(111): diffusional properties and coverage-dependent behavior
journal, August 2003

Composition, structure, and stability of ${RuO}_{2} (110)$ as a function of oxygen pressure
journal, December 2001

Mechanism of Methanol Synthesis on Cu through CO ₂ and CO Hydrogenation
journal, February 2011