期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 109, 期 32, 页码 15436-15444出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp044822k
关键词
-
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 Cr2O3, 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 oxygenterminated 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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据