Hydrogen adsorption on RuO2(110): Density-functional calculations

[摘要] 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 bind both molecular and dissociated H-2. Apart from the most stable configuration in the form of hydroxyl groups (monohydrides) at the undercoordinated O-br surface anions, we also identify a molecular state at the undercoordinated Ru-cus atoms (dihydrogen) and a waterlike species (dihydride) at the O-br sites. Hydrogen adsorption at O-br sites increases the reactivity of the neighboring Ru-cus sites, which are believed to play a key role in catalytic oxidation reactions.

[发布日期] 2004-12-01

[关键词] CO OXIDATION;RUTHENIUM DIOXIDE;ROOM-TEMPERATURE;ATOMIC GEOMETRY;SOLID-SURFACES;PRESSURE GAP;COMPLEXES;H-2;COORDINATION;REACTIVITY