From atomic scale reactant ordering to mesoscale reaction front propagation: CO oxidation on Pd(100) | Zendy

DaJiang Liu | Zendy; J. W. Evans | Zendy

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

Author(s) -

DaJiang Liu,

J. W. Evans

Publication year - 2004

Publication title -

physical review b

Language(s) - English

Resource type - Journals

eISSN - 1538-4489

pISSN - 1098-0121

DOI - 10.1103/physrevb.70.193408

Subject(s) - mesoscale meteorology , chemical physics , atomic units , lattice (music) , materials science , diffusion , front (military) , reaction–diffusion system , length scale , chemistry , physics , thermodynamics , meteorology , mechanics , quantum mechanics , acoustics

We utilize a heterogeneous coupled lattice-gas (HCLG) approach to connect the length scales from a realistic atomistic description of surface reactions to the associated mesoscale spatiotemporal behavior. This method is applied to describe reaction front structure in a model for CO oxidation on Pd(100) which incorporates complex ordering of CO and O adlayers, and a precise treatment of the chemical diffusion for interacting CO adlayers in an environment of coadsorbed O.

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