Hydrogen adsorption at RuO2(110)
Qiang Sun, Karsten Reuter, Matthias Scheffler
Abstract
The structural, vibrational, energetic and electronic properties of hydrogen at the stoichiometric RuO2(110) termination are studied using density functional theory. The oxide surface is found to stabilize both molecular and dissociated H2. The most stable configuration in form of hydroxyl groups (monohydrides) at the undercoordinated Obr surface anions is at low temperatures accessed via a molecular state at the undercoordinated Rucus atoms (dihydrogen) and a second precursor in form of a water-like species (dihydride) at the Obr sites. This complex picture of the low-temperature dissociation kinetics of H2 at RuO2(110) is in agreement with existing data from high-resolution energy-loss spectroscopy and temperature programmed desorption. Hydrogen adsorption at Obr sites increases the reactivity of the neighboring Rucus sites, which are believed to be the active sites in catalytic oxidation reactions.
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