AVS 66th International Symposium & Exhibition
    Surface Science Division Tuesday Sessions
       Session SS-TuP

Paper SS-TuP19
First–Principles Study of on-surface and Sub-surface Oxygen in Rh(111)

Tuesday, October 22, 2019, 6:30 pm, Room Union Station B

Session: Surface Science Poster Session
Presenter: Kate Fanning, Lake Forest College
Authors: K. Fanning, Lake Forest College
W. Walkosz, Lake Forest College
J. Garcia, Argonne National Laboratory
H. Iddir, Argonne National Laboratory
D.R. Killelea, Loyola University Chicago
Correspondent: Click to Email

The interaction of oxygen with metal surfaces can directly alter their properties. On-surface and sub-surface O was shown to be a precursor for oxide formation and greatly affect the reactivity of catalytic surfaces [1-4]. Using Density Functional Theory calculations, we investigate various structures of O on the (111) surface of Rh as well as the competition between oxide formation and dissolution of oxygen into Rh to form subsurface oxygen. In particular, the work focuses on identifying pathways for surface diffusion of low-coverage adsorbed atomic O between different sites on Rh(111) as well as the surface to subsurface diffusion. The obtained results are expected to further our understanding of the chemistry of transition metal surfaces.

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[3] Xu, Y.; Greeley, J.; Mavrikakis, M. J. Am. Chem. Soc. 2005, 127,
12823-12827.
[4] Rotermund, H. H.; Pollmann, M.; Kevrekidis, I. G.Chaos 2002, 12, 157-163.