Phase Diagram of Molecular Oxygen Adsorption on the (111) Platinum Surface
- 6 August 2007
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 99 (6), 066101
- https://doi.org/10.1103/physrevlett.99.066101
Abstract
Molecular oxygen adsorption on the Pt(111) surface is studied based on ab initio computations and thermodynamics. An adsorption phase diagram is determined. There are two possible chemisorbed molecular states: one at a bridge site and another one at an fcc hollow site. While some population in the bridge sites persists at all coverages, the states coexist through the intermediate coverage phases. The relative coverage of the two species on the surface is determined by the competition between the Pt lattice distortion energy (that results from adsorption) and the repulsion energy. Our results give a reasonable explanation for the seemingly contradictory findings in previous experimental and theoretical work.
Keywords
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