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Modeling Adsorption And Diffusion Of Atomic Oxygen On The Ag(111) Surface Using Kinetic Monte Carlo Simulations, Seth Spencer Street, Sharani Roy, Sara Isbill
Modeling Adsorption And Diffusion Of Atomic Oxygen On The Ag(111) Surface Using Kinetic Monte Carlo Simulations, Seth Spencer Street, Sharani Roy, Sara Isbill
EURēCA: Exhibition of Undergraduate Research and Creative Achievement
Oxidized silver surfaces are widely used as industrial heterogeneous catalysts to oxidize small organic compounds, such as ethylene. While surface-adsorbed oxygen is known to participate in catalysis, it has been suggested that ‘subsurface’ oxygen adsorbed in the near-surface region of silver also plays important roles in surface reconstruction and reactivity. However, the formation, motion, and chemical behavior of subsurface oxygen in silver are not well understood. In the present work, a kinetic Monte Carlo (KMC) simulation has been developed using the Python programming language to computationally model the diffusion kinetics of atomic oxygen (AO) at the Ag(111) surface. This simulation …