Joint density-functional theory: ab initio study of Cr2O3 surface chemistry in solution.
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.
Petrosyan
S A
SA
Department of Physics, Cornell University, Ithaca, New York 14853, USA. sap23@cornell.edu
Rigos
A A
AA
Arias
T A
TA