# Partial dissociation of water on Fe$_{3}$O$_{4}$(001): adsorbate induced charge and orbital order

## TL;DR

This study uses DFT calculations and LEED analysis to explore how water interacts with Fe3O4(001), revealing defect-promoted dissociation, hydrogen-bonded networks, and charge/orbital order changes that influence catalytic activity.

## Contribution

It provides new insights into water adsorption mechanisms on Fe3O4(001), highlighting defect effects, mixed adsorption modes, and the impact on surface reconstruction and electronic properties.

## Key findings

- Dissociative adsorption is promoted at defect sites.
- Hydrogen-bonded networks form at higher water coverages.
- Adsorption induces electron transfer affecting catalytic activity.

## Abstract

The interaction of water with Fe$_3$O$_4$(001) is studied by density functional theory (DFT) calculations including an on-site Coulomb term. For isolated molecules dissociative adsorption is strongly promoted at surface defect sites, while at higher coverages a hydrogen-bonded network forms with alternating molecular and dissociated species. This mixed adsorption mode and a suppression of the $(\sqrt{2}\times \sqrt{2})R45^{\circ}$-reconstruction are confirmed by a quantitative low energy electron diffraction (LEED) analysis. Adsorbate induced electron transfer processes add a new dimension towards understanding the catalytic activity of magnetite(001).