Ab initio theory of Cr$_2$O$_3$ surface chemistry in solution

S. Petrosyan; A. A. Rigos; T. A. Arias

doi:10.1021/jp044822k

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Ab initio theory of Cr$_2$O$_3$ surface chemistry in solution

S. Petrosyan·A. A. Rigos·T. A. Arias

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Abstract

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 Cr$_2$O$_3$, 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.

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S. Petrosyan, A. A. Rigos, T. A. Arias. 2004-11-19. Ab initio theory of Cr$_2$O$_3$ surface chemistry in solution. https://doi.org/10.1021/jp044822k

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