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Interaction of chlorine and oxygen with the Cu(100) surface
Journal article   Peer reviewed

Interaction of chlorine and oxygen with the Cu(100) surface

I.A. Suleiman, M.W. Radny, M.J. Gladys, P.V. Smith, J.C. Mackie, E.M. Kennedy and B.Z. Dlugogorski
The Journal of Physical Chemistry C, Vol.114(44), pp.19048-19054
2010
DOI: https://doi.org/10.1021/jp1078983
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Abstract

Density functional theory calculations have been performed to study the combined interaction of oxygen and chlorine with the Cu(100) surface. We found the presence of atomic chlorine increases the stability of molecular oxygen adsorption, and that the barrier required to dissociate the oxygen molecule in the presence of chlorine is three times larger than the dissociation barrier of molecular oxygen on the clean Cu(100) surface. In addition, chlorine monoxide was generated on the surface when molecular oxygen was adsorbed horizontally into a hollow site immediately adjacent to atomic chlorine. Our calculations indicate that while chlorine is easily adsorbed dissociatively on the clean Cu(100) surface, it is stable in the molecular form in the presence of atomic oxygen. The presence of chlorine leads to the production of subsurface atomic oxygen and enables an oxygen atom to go into the Cu bulk with a small activation energy barrier.

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17 Times Cited - Web of Science

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Collaboration types
Domestic collaboration
Citation topics
2 Chemistry
2.41 Catalysts
2.41.25 Catalytic Oxidation
Web Of Science research areas
Chemistry, Physical
Materials Science, Multidisciplinary
Nanoscience & Nanotechnology
ESI research areas
Chemistry
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