Hydrogen and oxygen on tungsten (110) surface: adsorption, absorption and desorption investigated by density functional theory

Abstract In this work we investigated the adsorption of oxygen and co-adsorption hydrogen on (110) surface tungsten by means Density Functional calculations. The absorption, recombination release mechanisms across with are further established at saturation above surface. It is found that both adsorb preferentially three-fold sites. limit was determined to one monolayer in adsorbate. Oxygen lower binding energy activation barrier for molecular hydrogen. Finally, as clean surface, oversaturation adsorbate shown barriers absorption tungsten.