First-principles calculations of stress induced by gas adsorption on Pt(111)

Abstract

Local-density-functional calculations show that both O and H adsorption relieve tensile stress on Pt(111) terraces. These results agree with the observation that both O and H undo the added-atom reconstruction of Pt(111) that occurs at elevated temperatures, but conflict with the idea that the direction of adsorbate-induced charge polarization determines the sign of the induced surface stress.