Electronic Structure of Liquid Water and a Platinum Surface

TL;DR

This study uses advanced many-body perturbation theory to accurately determine the electronic level alignment at a liquid water and platinum surface interface, revealing dependencies on molecular positioning and bonding that differ from standard DFT predictions.

Contribution

It demonstrates the importance of many-body effects in accurately predicting level alignment at the water/Pt interface, surpassing traditional DFT methods.

Findings

Level alignment varies with molecular position and local bonding environment.

Standard DFT predictions qualitatively disagree with many-body perturbation results.

Many-body perturbation theory provides more accurate electronic structure details.

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 $ab~ initio$ 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.