![Author ORCID: We display the ORCID iD icon alongside authors names on our website to acknowledge that the ORCiD has been authenticated when entered by the user. To view the users ORCiD record click the icon. [opens in a new tab]](https://chemrxiv.org/engage/assets/public/chemrxiv/images/logos/orcid.png)
Abstract
Zinc oxide is a versatile type of semi-conducting metal oxides for both environmental and energy applications. Here we have investigated the surface acidity of the ZnO(10¯ 10)/NaCl sol. system by applying density functional theory-based molecular dynamics (DFTMD) simulations. A new set of repulsive potential was developed, which leads to a consistent description of pKa of Zn2OsH+. By exploring the relation between vertical energy gap at the deprotonated state and the corresponding pKa, our work reveals that different sets of repulsive potentials are likely needed for accurate predictions of surface acidity for basic oxides
Supplementary materials
Title
Supporting Information
Description
Restraining potentials Vrd and VrH for acidity constants simulations; The effect of Vrep on the RDFs for H2O in water; Comparison of RDFs for OH− and ZnsOH− with the surrounding water; The inventory of DFTMD trajectories used in the surface pKa calculations.
Actions
