Transitions between strongly correlated and random steady-states for catalytic CO-oxidation on surfaces at high-pressure

Liu, Da -Jiang; Evans, James W.

doi:10.1063/1.4916380

Title: Transitions between strongly correlated and random steady-states for catalytic CO-oxidation on surfaces at high-pressure

Abstract

We explore simple lattice-gas reaction models for CO-oxidation on 1D and 2D periodic arrays of surface adsorption sites. The models are motivated by studies of CO-oxidation on RuO₂(110) at high-pressures. Although adspecies interactions are neglected, the effective absence of adspecies diffusion results in kinetically-induced spatial correlations. A transition occurs from a random mainly CO-populated steady-state at high CO-partial pressure p_CO, to a strongly-correlated near-O-covered steady-state for low p_CO as noted. In addition, we identify a second transition to a random near-O-covered steady-state at very low p_CO.

Authors:

Liu, Da -Jiang ^[1]; Evans, James W. ^[2]

Ames Lab., Ames, IA (United States)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

Publication Date:: Thu Apr 02 00:00:00 EDT 2015

Research Org.:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1227291

Alternate Identifier(s):: OSTI ID: 1228180

Report Number(s):: IS-J-8572
Journal ID: ISSN 0021-9606; JCPSA6

Grant/Contract Number:: AC02-07CH11358

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 142; Journal Issue: 13; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; adsorption; surface reactions; spatial analysis; desorption; diffusion

Citation Formats


                    Liu, Da -Jiang, and Evans, James W. Transitions between strongly correlated and random steady-states for catalytic CO-oxidation on surfaces at high-pressure.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4916380.

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                    Liu, Da -Jiang, & Evans, James W. Transitions between strongly correlated and random steady-states for catalytic CO-oxidation on surfaces at high-pressure.  United States.  https://doi.org/10.1063/1.4916380

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                    Liu, Da -Jiang, and Evans, James W. Thu .  
"Transitions between strongly correlated and random steady-states for catalytic CO-oxidation on surfaces at high-pressure".  United States.  https://doi.org/10.1063/1.4916380.  https://www.osti.gov/servlets/purl/1227291.

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@article{osti_1227291,

  title        = {Transitions between strongly correlated and random steady-states for catalytic CO-oxidation on surfaces at high-pressure},

  author       = {Liu, Da -Jiang and Evans, James W.},

  abstractNote = {We explore simple lattice-gas reaction models for CO-oxidation on 1D and 2D periodic arrays of surface adsorption sites. The models are motivated by studies of CO-oxidation on RuO2(110) at high-pressures. Although adspecies interactions are neglected, the effective absence of adspecies diffusion results in kinetically-induced spatial correlations. A transition occurs from a random mainly CO-populated steady-state at high CO-partial pressure pCO, to a strongly-correlated near-O-covered steady-state for low pCO as noted. In addition, we identify a second transition to a random near-O-covered steady-state at very low pCO.},

  doi          = {10.1063/1.4916380},

  journal      = {Journal of Chemical Physics},

  number       = 13,

  volume       = 142,

  place        = {United States},

  year         = {Thu Apr 02 00:00:00 EDT 2015},

  month        = {Thu Apr 02 00:00:00 EDT 2015}

}

Copy to clipboard

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Works referencing / citing this record:

Discontinuous non-equilibrium phase transition in a threshold Schloegl model for autocatalysis: Generic two-phase coexistence and metastability
journal, April 2015

Wang, Chi-Jen; Liu, Da-Jiang; Evans, James W.
The Journal of Chemical Physics, Vol. 142, Issue 16
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Hoffmann, Max J.; Engelmann, Felix; Matera, Sebastian
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A practical approach to the sensitivity analysis for kinetic Monte Carlo simulation of heterogeneous catalysis
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Title: Transitions between strongly correlated and random steady-states for catalytic CO-oxidation on surfaces at high-pressure

Abstract

Citation Formats

CO Oxidation on Pd(111): A First-Principles-Based Kinetic Monte Carlo Study journal, May 2014

CO oxidation reaction on Pt(111) studied by the dynamic Monte Carlo method including lateral interactions of adsorbates journal, January 2007

“First-Principles” kinetic monte carlo simulations revisited: CO oxidation over RuO2(110) journal, January 2012

Intramolecular Reaction between Neighboring Substituents of Vinyl Polymers journal, June 1939

Generalized Hydrodynamic Treatment of the Interplay between Restricted Transport and Catalytic Reactions in Nanoporous Materials journal, May 2012

Irreversible immobile random adsorption of dimers, trimers, ... on 2 D lattices journal, March 1985

One-dimensional confinement in heterogeneous catalysis: Trapped oxygen on RuO2(110) model catalysts journal, September 2012

First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation at Ru O 2 ( 110 ) journal, January 2006

Combined Density Functional Theory and Kinetic Monte Carlo Study of Selective Oxidation of NH 3 on Rutile RuO 2 (110) at Ambient Pressures journal, February 2014

Diffusive dynamics of deposition-evaporation systems, jamming, and broken symmetries in related quantum-spin models journal, June 1993

Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions? journal, May 2007

Chemical diffusion of CO in mixed CO+O adlayers and reaction-front propagation in CO oxidation on Pd(100) journal, August 2006

First-Principles Kinetic Monte Carlo Simulations for Heterogeneous Catalysis: Concepts, Status, and Frontiers book, November 2011

Selective oxidation of ammonia on RuO2(110): A combined DFT and KMC study journal, December 2010

The Steady State of Heterogeneous Catalysis, Studied by First-Principles Statistical Mechanics journal, September 2004

CO Oxidation on Rh(100): Multisite Atomistic Lattice-Gas Modeling journal, October 2007

CO-oxidation model with superlattice ordering of adsorbed oxygen. I. Steady-state bifurcations journal, October 1999

Chemical diffusion in the lattice gas of non-interacting particles journal, January 1981

Sintering of two-dimensional nanoclusters in metal(100) homoepitaxial systems: Deviations from predictions of Mullins continuum theory journal, October 2002

Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations journal, June 2009

Realistic multisite lattice-gas modeling and KMC simulation of catalytic surface reactions: Kinetics and multiscale spatial behavior for CO-oxidation on metal (100) surfaces journal, December 2013

Thermal desorption spectra of chemisorbed atoms and molecules with lateral interactions and finite mobility: Nondissociatively adsorbed molecules journal, September 1981

Adlayer inhomogeneity without lateral interactions: Rationalizing correlation effects in CO oxidation at RuO 2 (110) with first-principles kinetic Monte Carlo journal, February 2011

First-Principles Statistical Mechanics Study of the Stability of a Subnanometer Thin Surface Oxide in Reactive Environments: CO Oxidation at Pd(100) journal, January 2007

Hybrid treatment of spatio‐temporal behavior in surface reactions with coexisting immobile and highly mobile reactants journal, December 1995

From atomic scale reactant ordering to mesoscale reaction front propagation: CO oxidation on Pd(100) journal, November 2004

CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study journal, April 2008

Kinetic phase transitions in a surface-reaction model: Mean-field theory journal, November 1986

On kinetic phase transitions in surface reactions journal, March 1990

Catalytic reaction kinetics near a first-order poisoning transition journal, April 1991

Jamming and kinetics of deposition-evaporation systems and associated quantum spin models journal, February 1993

Random and cooperative sequential adsorption journal, October 1993

Dynamics of two-point spatial correlations for randomly hopping lattice gases: One-dimensional models journal, September 1984

Kinetic Phase Transitions in an Irreversible Surface-Reaction Model journal, June 1986

Characterizing kinetics near a first-order catalytic-poisoning transition journal, February 1991

Effects of A desorption on the first-order transition in the A - B 2 reaction model journal, October 1992

Scaling analysis of diffusion-mediated island growth in surface adsorption processes journal, November 1992

Random Fields book, October 2004

Thermal desorption spectra of chemisorbed atoms and molecules with lateral interactions and finite mobility: Nondissociatively adsorbed molecules journal, September 1981

Chemical kinetics and catalysis journal, January 2001

“First-Principles” kinetic monte carlo simulations revisited: CO oxidation over RuO2(110) text, January 2012

Random Fields book, January 2000

Catalytic reaction kinetics near a first-order poisoning transition journal, April 1991

Jamming and kinetics of deposition-evaporation systems and associated quantum spin models book, February 2001

Random Fields book, January 2015

CO oxidation on Pd(100) at technologically relevant pressure conditions: A first-principles kinetic Monte Carlo study text, January 2008

Selective Oxidation of Ammonia on RuO2(110): a combined DFT and KMC study preprint, January 2010

First-principles statistical mechanics study of the stability of a sub-nanometer thin surface oxide in reactive environments: CO oxidation at Pd(100) text, January 2006

Discontinuous non-equilibrium phase transition in a threshold Schloegl model for autocatalysis: Generic two-phase coexistence and metastability journal, April 2015

A practical approach to the sensitivity analysis for kinetic Monte Carlo simulation of heterogeneous catalysis journal, January 2017

A practical approach to the sensitivity analysis for kinetic Monte Carlo simulation of heterogeneous catalysis text, January 2016

CO Oxidation on Pd(111): A First-Principles-Based Kinetic Monte Carlo Study
journal, May 2014

CO oxidation reaction on Pt(111) studied by the dynamic Monte Carlo method including lateral interactions of adsorbates
journal, January 2007

“First-Principles” kinetic monte carlo simulations revisited: CO oxidation over RuO2(110)
journal, January 2012

Intramolecular Reaction between Neighboring Substituents of Vinyl Polymers
journal, June 1939

Generalized Hydrodynamic Treatment of the Interplay between Restricted Transport and Catalytic Reactions in Nanoporous Materials
journal, May 2012

Irreversible immobile random adsorption of dimers, trimers, ... on 2 D lattices
journal, March 1985

One-dimensional confinement in heterogeneous catalysis: Trapped oxygen on RuO2(110) model catalysts
journal, September 2012

First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation at $Ru O_{2} (110)$
journal, January 2006

Combined Density Functional Theory and Kinetic Monte Carlo Study of Selective Oxidation of NH ₃ on Rutile RuO ₂ (110) at Ambient Pressures
journal, February 2014

Diffusive dynamics of deposition-evaporation systems, jamming, and broken symmetries in related quantum-spin models
journal, June 1993

Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions?
journal, May 2007

Chemical diffusion of CO in mixed CO+O adlayers and reaction-front propagation in CO oxidation on Pd(100)
journal, August 2006

First-Principles Kinetic Monte Carlo Simulations for Heterogeneous Catalysis: Concepts, Status, and Frontiers
book, November 2011

Selective oxidation of ammonia on RuO2(110): A combined DFT and KMC study
journal, December 2010

The Steady State of Heterogeneous Catalysis, Studied by First-Principles Statistical Mechanics
journal, September 2004

CO Oxidation on Rh(100): Multisite Atomistic Lattice-Gas Modeling
journal, October 2007

CO-oxidation model with superlattice ordering of adsorbed oxygen. I. Steady-state bifurcations
journal, October 1999

Chemical diffusion in the lattice gas of non-interacting particles
journal, January 1981

Sintering of two-dimensional nanoclusters in metal(100) homoepitaxial systems: Deviations from predictions of Mullins continuum theory
journal, October 2002

Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations
journal, June 2009

Realistic multisite lattice-gas modeling and KMC simulation of catalytic surface reactions: Kinetics and multiscale spatial behavior for CO-oxidation on metal (100) surfaces
journal, December 2013

Thermal desorption spectra of chemisorbed atoms and molecules with lateral interactions and finite mobility: Nondissociatively adsorbed molecules
journal, September 1981

Adlayer inhomogeneity without lateral interactions: Rationalizing correlation effects in CO oxidation at RuO ₂ (110) with first-principles kinetic Monte Carlo
journal, February 2011

First-Principles Statistical Mechanics Study of the Stability of a Subnanometer Thin Surface Oxide in Reactive Environments: CO Oxidation at Pd(100)
journal, January 2007

Hybrid treatment of spatio‐temporal behavior in surface reactions with coexisting immobile and highly mobile reactants
journal, December 1995

From atomic scale reactant ordering to mesoscale reaction front propagation: CO oxidation on Pd(100)
journal, November 2004

CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study
journal, April 2008

Kinetic phase transitions in a surface-reaction model: Mean-field theory
journal, November 1986

On kinetic phase transitions in surface reactions
journal, March 1990

Catalytic reaction kinetics near a first-order poisoning transition
journal, April 1991

Jamming and kinetics of deposition-evaporation systems and associated quantum spin models
journal, February 1993

Random and cooperative sequential adsorption
journal, October 1993

Dynamics of two-point spatial correlations for randomly hopping lattice gases: One-dimensional models
journal, September 1984

Kinetic Phase Transitions in an Irreversible Surface-Reaction Model
journal, June 1986

Characterizing kinetics near a first-order catalytic-poisoning transition
journal, February 1991

Effects of A desorption on the first-order transition in the A - $B_{2}$ reaction model
journal, October 1992

Scaling analysis of diffusion-mediated island growth in surface adsorption processes
journal, November 1992

Random Fields
book, October 2004

Thermal desorption spectra of chemisorbed atoms and molecules with lateral interactions and finite mobility: Nondissociatively adsorbed molecules
journal, September 1981

Chemical kinetics and catalysis
journal, January 2001

“First-Principles” kinetic monte carlo simulations revisited: CO oxidation over RuO2(110)
text, January 2012

Random Fields
book, January 2000

Catalytic reaction kinetics near a first-order poisoning transition
journal, April 1991

Jamming and kinetics of deposition-evaporation systems and associated quantum spin models
book, February 2001

Random Fields
book, January 2015

CO oxidation on Pd(100) at technologically relevant pressure conditions: A first-principles kinetic Monte Carlo study
text, January 2008

Selective Oxidation of Ammonia on RuO2(110): a combined DFT and KMC study
preprint, January 2010

First-principles statistical mechanics study of the stability of a sub-nanometer thin surface oxide in reactive environments: CO oxidation at Pd(100)
text, January 2006

Discontinuous non-equilibrium phase transition in a threshold Schloegl model for autocatalysis: Generic two-phase coexistence and metastability
journal, April 2015

A practical approach to the sensitivity analysis for kinetic Monte Carlo simulation of heterogeneous catalysis
journal, January 2017

A practical approach to the sensitivity analysis for kinetic Monte Carlo simulation of heterogeneous catalysis
text, January 2016