Mathematics, Physics and Astronomy, Ames Laboratory
Journal or Book Title
Physical Review B
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.
American Physical Society
Liu, Da-Jiang and Evans, James W., "From atomic scale reactant ordering to mesoscale reaction front propagation: CO oxidation on Pd(100)" (2004). Mathematics Publications. 10.