Joint density-functional theory: ab initio study of Cr2O3 surface chemistry in solution

S A Petrosyan; A A Rigos; T A Arias

doi:10.1021/jp044822k

Joint density-functional theory: ab initio study of Cr2O3 surface chemistry in solution

J Phys Chem B. 2005 Aug 18;109(32):15436-44. doi: 10.1021/jp044822k.

Authors

S A Petrosyan¹, A A Rigos, T A Arias

Affiliation

¹ Department of Physics, Cornell University, Ithaca, New York 14853, USA. sap23@cornell.edu

PMID: 16852958
DOI: 10.1021/jp044822k

Abstract

After introducing a new form of density-functional theory for the ab initio description of electronic systems in contact with a molecular liquid environment, we present the first detailed study of the impact of a solvent on the surface chemistry of Cr(2)O(3), the passivating layer of stainless steel alloys. In comparison to a vacuum, we predict that the presence of water has little impact on the adsorption of chloride ions to the oxygen-terminated surface but has 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.