The onset of sub-surface oxidation induced by defects in a chemisorbed oxygen layer

Li, Jonathan; Li, Liang; Zhou, Guangwen

doi:10.1063/1.4913237

Title: The onset of sub-surface oxidation induced by defects in a chemisorbed oxygen layer

Authors:

^[1];

^[2];

^[2]

Department of Physics, Applied Physics and Astronomy and Multidisciplinary Program in Materials Science and Engineering, State University of New York, Binghamton, New York 13902, USA
Department of Mechanical Engineering and Multidisciplinary Program in Materials Science and Engineering, State University of New York, Binghamton, New York 13902, USA

Publication Date:: Tue Feb 24 00:00:00 EST 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 1228224

Grant/Contract Number:: FG02-09ER46600

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: The Journal of Chemical Physics

Additional Journal Information:: Journal Name: The Journal of Chemical Physics Journal Volume: 142 Journal Issue: 8; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Li, Jonathan, Li, Liang, and Zhou, Guangwen. The onset of sub-surface oxidation induced by defects in a chemisorbed oxygen layer.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4913237.

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                    Li, Jonathan, Li, Liang, & Zhou, Guangwen. The onset of sub-surface oxidation induced by defects in a chemisorbed oxygen layer.  United States.  https://doi.org/10.1063/1.4913237

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                    Li, Jonathan, Li, Liang, and Zhou, Guangwen. Tue .  
"The onset of sub-surface oxidation induced by defects in a chemisorbed oxygen layer".  United States.  https://doi.org/10.1063/1.4913237.

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@article{osti_1228224,

  title        = {The onset of sub-surface oxidation induced by defects in a chemisorbed oxygen layer},

  author       = {Li, Jonathan and Li, Liang and Zhou, Guangwen},

  abstractNote = {},

  doi          = {10.1063/1.4913237},

  journal      = {The Journal of Chemical Physics},

  number       = 8,

  volume       = 142,

  place        = {United States},

  year         = {Tue Feb 24 00:00:00 EST 2015},

  month        = {Tue Feb 24 00:00:00 EST 2015}

}

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Title: The onset of sub-surface oxidation induced by defects in a chemisorbed oxygen layer

Citation Formats

The transition from surface to bulk oxide growth on Pt(100): Precursor-mediated kinetics journal, November 2007

Adsorption microcalorimetry and sticking probabilities on metal single crystal surfaces journal, March 1993

Surface oxides on close-packed surfaces of late transition metals journal, July 2006

Energetics of oxygen embedment into unreconstructed and reconstructed Cu(100) surfaces: Density functional theory calculations journal, December 2009

Oxygen chemisorption on metal surfaces: General trends for Cu, Ni and Ag journal, September 1993

Mechanism of PdO thin film formation during the oxidation of Pd(111) journal, September 2009

Catalysis and corrosion: the theoretical surface-science context journal, March 2002

Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale journal, October 2003

Role of Subsurface Oxygen in Oxide Formation at Transition Metal Surfaces journal, August 2002

Oxidation of Cu(111): two new oxygen induced reconstructions journal, December 1991

A scanning tunneling microscopy study of the oxidation of CO on Cu(110) at 400 K: site specificity and reaction kinetics journal, April 1996

Temperature effect on the Cu2O oxide morphology created by oxidation of Cu(0 0 1) as investigated by in situ UHV TEM journal, April 2003

Oxygen adsorption-induced nanostructures and island formation on Cu{100}: Bridging the gap between the formation of surface confined oxygen chemisorption layer and oxide formation journal, September 2008

Catalytic synthesis of 2-methylpyrazine over Cr-promoted copper based catalyst via a cyclo-dehydrogenation reaction route journal, July 2010

Scanning tunneling microscopy studies of oxygen adsorption on Cu(111) journal, January 2001

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

Density functional study of oxygen on Cu(100) and Cu(110) surfaces journal, February 2010

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Scanning tunnelling microscopy studies of metal surfaces journal, December 1996

Advanced anodes for high-temperature fuel cells journal, January 2004

Nanoscale oxidation of Cu(100): Oxide morphology and surface reactivity journal, January 2007

Initial oxidation kinetics of copper (110) film investigated by in situ UHV-TEM journal, June 2003

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

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DFT study of reconstructed Cu(100) surface with high oxygen coverages journal, November 2008

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Structural imaging of surface oxidation and oxidation catalysis on Ru(0001) journal, October 2008

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The high temperature oxidation of metals forming cation-diffusing scales journal, May 1984

Adsorption and diffusion dynamics of atomic and molecular oxygen on reconstructed Cu(100) journal, February 2007

Oxygen adsorption and stability of surface oxides on Cu ( 111 ) : A first-principles investigation journal, April 2006

Complete CO Oxidation over Cu 2 O Nanoparticles Supported on Silica Gel journal, September 2006

Role of sub-surface oxygen in Cu(100) oxidation journal, August 2010

First principles calculation of oxygen adsorption and reconstruction of Cu(110) surface journal, September 1998

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On the mechanism of high temperature oxidation of metals and alloys journal, January 1967

On-surface and sub-surface oxygen on ideal and reconstructed Cu(100) journal, June 2005

Femtomole Adsorption Calorimetry on Single-Crystal Surfaces journal, April 1998

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Catalytic properties of plate-type copper-based catalysts, for steam reforming of methanol, on an aluminum plate prepared by electroless plating journal, October 2004

Density-functional theory study of the initial oxygen incorporation in Pd(111) journal, May 2005

Special points for Brillouin-zone integrations journal, June 1976

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

Formation of Quasi-One-Dimensional C u 2 O Structures by in situ Oxidation of Cu(100) journal, August 2002

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal, May 1994

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

Oxygen chemisorption on Cu(110): A model for the c (6×2) structure journal, October 1990

Atomic-Scale Structure and Catalytic Reactivity of the RuO2(110) Surface journal, February 2000

Identification of 5–7 Defects in a Copper Oxide Surface journal, August 2011

Calorimetric heats of adsorption for CO on nickel single crystal surfaces journal, August 1993

Two-Dimensional Oxide on Pd(111) journal, June 2002

Oxygen chemisorption and oxide film growth on Ni{100}, {110}, and {111}: Sticking probabilities and microcalorimetric adsorption heats journal, February 1997

Precursor to the Onset of the Bulk Oxidation of Cu(100) journal, April 2012

Oxygen subsurface adsorption on the Cu(110)-c(6×2) surface journal, September 2013

Morphological instability of the Cu(110)–(2 × 1)–O surface under thermal annealing journal, February 2011

Pathways to dissociation of O2 on Cu (110) surface: first principles simulations journal, July 2000

Oxide formation at the surface of late 4d transition metals: insights from first-principles atomistic thermodynamics journal, March 2004

Atomic imaging of the transition between oxygen chemisorption and oxide film growth on Ag{111} journal, December 2000

The transition from surface to bulk oxide growth on Pt(100): Precursor-mediated kinetics
journal, November 2007

Adsorption microcalorimetry and sticking probabilities on metal single crystal surfaces
journal, March 1993

Surface oxides on close-packed surfaces of late transition metals
journal, July 2006

Energetics of oxygen embedment into unreconstructed and reconstructed Cu(100) surfaces: Density functional theory calculations
journal, December 2009

Oxygen chemisorption on metal surfaces: General trends for Cu, Ni and Ag
journal, September 1993

Mechanism of PdO thin film formation during the oxidation of Pd(111)
journal, September 2009

Catalysis and corrosion: the theoretical surface-science context
journal, March 2002

Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale
journal, October 2003

Role of Subsurface Oxygen in Oxide Formation at Transition Metal Surfaces
journal, August 2002

Oxidation of Cu(111): two new oxygen induced reconstructions
journal, December 1991

A scanning tunneling microscopy study of the oxidation of CO on Cu(110) at 400 K: site specificity and reaction kinetics
journal, April 1996

Temperature effect on the Cu2O oxide morphology created by oxidation of Cu(0 0 1) as investigated by in situ UHV TEM
journal, April 2003

Oxygen adsorption-induced nanostructures and island formation on Cu{100}: Bridging the gap between the formation of surface confined oxygen chemisorption layer and oxide formation
journal, September 2008

Catalytic synthesis of 2-methylpyrazine over Cr-promoted copper based catalyst via a cyclo-dehydrogenation reaction route
journal, July 2010

Scanning tunneling microscopy studies of oxygen adsorption on Cu(111)
journal, January 2001

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

Density functional study of oxygen on Cu(100) and Cu(110) surfaces
journal, February 2010

Two new oxygen induced reconstructions on Cu(111)
journal, May 1992

Scanning tunnelling microscopy studies of metal surfaces
journal, December 1996

Advanced anodes for high-temperature fuel cells
journal, January 2004

Nanoscale oxidation of Cu(100): Oxide morphology and surface reactivity
journal, January 2007

Initial oxidation kinetics of copper (110) film investigated by in situ UHV-TEM
journal, June 2003

Dehydrogenation of methanol to methyl formate over supported copper catalysts
journal, May 1991

The Pd()–R27°-O surface oxide revisited
journal, September 2003

Ab initiomolecular dynamics for liquid metals
journal, January 1993

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

DFT study of reconstructed Cu(100) surface with high oxygen coverages
journal, November 2008

Mobility and Trapping of Molecules During Oxygen Adsorption on Cu(110)
journal, February 1997

Phase boundaries of nanometer scale c (2×2)-O domains on the Cu(100) surface
journal, July 1996

Structural imaging of surface oxidation and oxidation catalysis on Ru(0001)
journal, October 2008

Theoretical study of the adsorption of the atomic oxygen on the Cu(110) surface
journal, June 1998

The high temperature oxidation of metals forming cation-diffusing scales
journal, May 1984

Adsorption and diffusion dynamics of atomic and molecular oxygen on reconstructed Cu(100)
journal, February 2007

Oxygen adsorption and stability of surface oxides on $Cu (111)$ : A first-principles investigation
journal, April 2006

Complete CO Oxidation over Cu ₂ O Nanoparticles Supported on Silica Gel
journal, September 2006

Role of sub-surface oxygen in Cu(100) oxidation
journal, August 2010

First principles calculation of oxygen adsorption and reconstruction of Cu(110) surface
journal, September 1998

Kinetic Barriers of the Phase Transition in the Oxygen Chemisorbed Cu(110)-(2 × 1)-O as a Function of Oxygen Coverage
journal, August 2014

On the mechanism of high temperature oxidation of metals and alloys
journal, January 1967

On-surface and sub-surface oxygen on ideal and reconstructed Cu(100)
journal, June 2005

Femtomole Adsorption Calorimetry on Single-Crystal Surfaces
journal, April 1998

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

Catalytic properties of plate-type copper-based catalysts, for steam reforming of methanol, on an aluminum plate prepared by electroless plating
journal, October 2004

Density-functional theory study of the initial oxygen incorporation in Pd(111)
journal, May 2005

Special points for Brillouin-zone integrations
journal, June 1976

Growth and properties of high-concentration phases of atomic oxygen on platinum single-crystal surfaces
journal, April 2008

Oxygen chemisorption-induced surface phase transitions on Cu(110)
journal, September 2014

Temperature effects on the growth of oxide islands on Cu(1 1 0)
journal, January 2004

Effects of surface topology on the formation of oxide islands on Cu surfaces
journal, March 2005

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

Formation of Quasi-One-Dimensional ${C u}_{2} O$ Structures by in situ Oxidation of Cu(100)
journal, August 2002

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

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

Oxygen chemisorption on Cu(110): A model for the c (6×2) structure
journal, October 1990

Atomic-Scale Structure and Catalytic Reactivity of the RuO2(110) Surface
journal, February 2000

Identification of 5–7 Defects in a Copper Oxide Surface
journal, August 2011

Calorimetric heats of adsorption for CO on nickel single crystal surfaces
journal, August 1993

Two-Dimensional Oxide on Pd(111)
journal, June 2002

Oxygen chemisorption and oxide film growth on Ni{100}, {110}, and {111}: Sticking probabilities and microcalorimetric adsorption heats
journal, February 1997

Precursor to the Onset of the Bulk Oxidation of Cu(100)
journal, April 2012

Oxygen subsurface adsorption on the Cu(110)-c(6×2) surface
journal, September 2013

Morphological instability of the Cu(110)–(2 × 1)–O surface under thermal annealing
journal, February 2011

Pathways to dissociation of O2 on Cu (110) surface: first principles simulations
journal, July 2000

Oxide formation at the surface of late 4d transition metals: insights from first-principles atomistic thermodynamics
journal, March 2004

Atomic imaging of the transition between oxygen chemisorption and oxide film growth on Ag{111}
journal, December 2000