Using a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a dielectric environment, we present the first detailed study of the impact of a solvent on the surface chemistry of Cr2O3, the passivating layer of stainless steel alloys. Compared to vacuum, we predict that the presence of water has little impact on the adsorption of chloride ions to the oxygen-terminated surface but a dramatic effect on the binding of hydrogen to that surface. These results indicate that the dielectric screening properties of water are important to the passivating effects of the oxygen-terminated surface.
@article{arxiv.cond-mat/0411523,
title = {Ab initio theory of Cr$_2$O$_3$ surface chemistry in solution},
author = {S. Petrosyan and A. A. Rigos and T. A. Arias},
journal= {arXiv preprint arXiv:cond-mat/0411523},
year = {2020}
}