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Physical Chemistry

Molecular dynamics

Iowa State University

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Statistical Mechanical Models For Dissociative Adsorption Of O2 On Metal(100) Surfaces With Blocking, Steering, And Funneling, Da-Jiang Liu, James W. Evans May 2014

Statistical Mechanical Models For Dissociative Adsorption Of O2 On Metal(100) Surfaces With Blocking, Steering, And Funneling, Da-Jiang Liu, James W. Evans

Physics and Astronomy Publications

We develop statistical mechanical models amenable to analytic treatment for the dissociative adsorption of O2 at hollow sites on fcc(100) metal surfaces. The models incorporate exclusion of nearest-neighbor pairs of adsorbed O. However, corresponding simple site-blocking models, where adsorption requires a large ensemble of available sites, exhibit an anomalously fast initial decrease in sticking. Thus, in addition to blocking, our models also incorporate more facile adsorption via orientational steering and funneling dynamics (features supported by ab initio Molecular Dynamics studies). Behavior for equilibrated adlayers is distinct from those with finite adspecies mobility. We focus on the low-temperature limited-mobility regime ...