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Temperature Dependence of Oxygen Motion on Ag(100)

Carson Mize
Department of Chemistry, University of Tennessee

Studying oxygen motion through a silver surface is critical in understanding the creation of an oxygen-rich silver catalyst used in heterogenous catalysis. This catalysis is used for the partial oxidation of ethylene to ehtylene oxide and carbon monoxide to carbon dioxide. These reactions are highly important in an industrial setting,and,as such, have been throughly studied. However the formation of atomic oxygen adsorbed to the silver surface is still unknown, speifically how subsurface oxygen is formed and effects both the structure via surface reconstruction and catalytic mechanism. Understanding this formation can also help lead to better catalyst used in other forms of heterogenous oxidative catatlysis. In a paper by Isbill, Roy, and Keffer the dynamics of oxygen motion were simulated using LAMMPS. These simulations show oxygen movement into the subusrface region at higher coverages and temperatures as well as some movement by silver atoms for both Ag(111) and Ag(110). This movement could lead to a structured change in lattice such as a reconstruction. One component to add to this study is for temperature dependency on oxygen movement on Ag(100) to determine if this surface exhibits similar trends to the movement on Ag(111) or Ag(110).1

Interactive Structures

Color Legend:

  • red = oxygen atoms
  • blue = silver atoms
  • atoms colored by charge (red = negative; blue = positive; green = zero)


1. Sara B. Isbill, Sharani Roy & David J. Keffer (2017) Structure of oxidised silver (1 1 1) and (1 1 0) surfaces, Molecular Simulation, 43:5-6, 355-369, DOI: 10.1080/08927022.2016.1268258

posted: April 2020.
updated: April 2020.