Surface Acidity of Basic Oxides: The Case Study of Solvated ZnO from Density Functional Theory‐Based Molecular Dynamics Simulations

Zinc oxide is a versatile semiconducting metal oxide for both environmental and energy applications. Here, the surface acidity of the ZnO(100)/NaCl sol. system is investigated by applying density functional theory‐based molecular dynamics simulations. A new set of repulsive potential is developed, which leads to a consistent description of p K a of Zn 2 O s H + . By exploring the relation between the vertical energy gap at the deprotonated state (of acid) and the corresponding p K a , this work reveals that different sets of repulsive potentials are likely needed for accurate predictions of surface acidity for basic oxides.