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Structure and stability of a high-coverage (1x1) oxygen phase on Ru(0001)

The formation of chemisorbed O-phases on Ru(0001) by exposure to O_2 at low pressures is apparently limited to coverages Theta <= 0.5. Using low-energy electron diffraction and density functional theory we show that this restriction is caused by kinetic hindering and that a dense O overlayer (Theta = 1) can be formed with a (1x1) periodicity. The structural and energetic properties of this new adsorbate phase are analyzed and discussed in view of attempts to bridge the so-called "pressure gap" in heterogeneous catalysis. It is argued that the identified system actuates the unusually high rate of oxidizing reactions at Ru surfaces under high oxygen pressure conditions.

preprint1996arXivOpen access
C. StampflS. SchwegmannH. OverM. SchefflerG. Ertl
mtrl-thcond-mat.mtrl-sci
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C. StampflS. SchwegmannH. OverM. SchefflerG. Ertl

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