Impact of solvation on the structure and reactivity of the Co₃O₄(001)/H₂O interface: a molecular dynamics study.

The spinel Co₃O₄ has many beneficial properties of potential use in catalysis. In operando, water is always present and alters the properties of the catalysts. To improve these properties and allow a rational design of catalysts, a fundamental understanding of the active crystal facets and their reactivity upon water adsorption is essential. We use ab initio molecular dynamics to understand the effect of water, aqueous solutions and solvation on the structure and reactivity of the Co₃O₄(001) surface.