4.7 Article

Hydration structure of flat and stepped MgO surfaces

期刊

JOURNAL OF CHEMICAL PHYSICS
卷 154, 期 11, 页码 -

出版社

AMER INST PHYSICS
DOI: 10.1063/5.0044700

关键词

-

资金

  1. DoE-BES, Division of Chemical Sciences, Geosciences, and Biosciences [DE-SC0007347]
  2. Computational Chemical Center: Chemistry in Solution and at Interfaces - DoE [DE-SC0019394]
  3. National Energy Research Scientific Computing Center (DoE) [DE-AC02-05cH11231]

向作者/读者索取更多资源

In this study, the solvation structure of flat and stepped MgO(001) in neutral liquid water was investigated using ab initio molecular dynamics. Water dissociation fractions were found to be >20% and >30% on the flat and stepped surfaces, respectively. Additionally, metastable OH groups perpendicular to the interface were observed slightly above the first water layer.
We investigate the solvation structure of flat and stepped MgO(001) in neutral liquid water using ab initio molecular dynamics based on a hybrid density functional with dispersion corrections. Our simulations show that the MgO surface is covered by a densely packed layer of mixed intact and dissociated adsorbed water molecules in a planar arrangement with strong intermolecular H-bonds. The water dissociation fractions in this layer are >20% and >30% on the flat and stepped surfaces, respectively. Slightly above the first water layer, we observe metastable OH groups perpendicular to the interface, similar to those reported in low temperature studies of water monolayers on MgO. These species receive hydrogen bonds from four nearby water molecules in the first layer and have their hydrophobic H end directed toward bulk water, while their associated protons are bound to surface oxygens. The formation of these OH species is attributed to the strong basicity of the MgO surface and can be relevant for understanding various phenomena from morphology evolution and growth of (nano)crystalline MgO particles to heterogeneous catalysis.

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。

评论

主要评分

4.7
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据