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

Journal Article · Thu Apr 02 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4916380· OSTI ID:1227291

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)

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.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1227291

Alternate ID(s):: OSTI ID: 1228180

Report Number(s):: IS-J-8572; JCPSA6

Journal Information:: Journal of Chemical Physics, Vol. 142, Issue 13; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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Discontinuous non-equilibrium phase transition in a threshold Schloegl model for autocatalysis: Generic two-phase coexistence and metastability Wang, Chi-Jen; Liu, Da-Jiang; Evans, James W. The Journal of Chemical Physics, Vol. 142, Issue 16 https://doi.org/10.1063/1.4918908	journal	April 2015
A practical approach to the sensitivity analysis for kinetic Monte Carlo simulation of heterogeneous catalysis Hoffmann, Max J.; Engelmann, Felix; Matera, Sebastian The Journal of Chemical Physics, Vol. 146, Issue 4 https://doi.org/10.1063/1.4974261	journal	January 2017
A practical approach to the sensitivity analysis for kinetic Monte Carlo simulation of heterogeneous catalysis Hoffmann, Max J.; Engelmann, Felix; Matera, Sebastian arXiv https://doi.org/10.48550/arxiv.1611.07554	text	January 2016

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

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