Water on Pt(111): the importance of proton disorder

TL;DR

This study uses first-principles calculations to reveal how proton disorder influences the structure and bonding of water on Pt(111), highlighting the importance of hydrogen bonding and chemical interactions in this system.

Contribution

It demonstrates that proton disorder is essential for accurately modeling water on Pt(111), providing new insights into water-metal interactions.

Findings

Proton disorder is crucial for the correct ground state energy.

Short O-Pt distances align with experimental data.

Hydrogen bonding significantly affects water-metal bonding.

Abstract

The structure of a water adlayer on Pt(111) surface is investigated by extensive first principle calculations. Only allowing for proton disorder the ground state energy can be found. This results from an interplay between water/metal chemical bonding and the hydrogen bonding of the water network. The resulting short O-Pt distance accounts for experimental evidences. The novelty of these results shed a new light on relevant aspects of water-metal interaction.