Electronic Structure of Liquid Water and a Platinum Surface

Abstract

Many-body perturbation theory within the G${}_0$W${}_0$ approximation is used to determine molecular orbital level alignment at a liquid water/Pt(111) interface generated through $abinitio$ molecular dynamics. Molecular orbital energy levels are shown to depend both on the position of H${}_2$O molecules within the liquid relative to the surface and the details of their local bonding environment. Standard density functional theory calculations disagree qualitatively with level alignment predicted by many-body perturbation theory.