MOLECULAR-DYNAMICS STUDIES OF PLATINUM/WATER INTERFACES

被引：24

作者：

HEINZINGER, K

机构：

[1] Max-Planck-Institut fur Chemie (Otto-Hahn-Institut), D-6500, Mainz

来源：

PURE AND APPLIED CHEMISTRY | 1991年 / 63卷 / 12期

关键词：

D O I：

10.1351/pac199163121733

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The results of Molecular Dynamics simulations of a water lamella between platinum crystals and of water on a Pt(100) surface for different degrees of coverage with and without homogencous electrical field are reported. In addition, first results of the effect of the surface on the hydration of ions are presented. The flexible BJH model of water is employed and the Pt-water and Pt-ion interaction potentials are derived from molecular orbital calculations. It is demonstrated that the influence of the Pt(100) surface on the structural and dynamical properties of water is significant only for the adsorbate layer but depends on the degree of coverage.

引用

页码：1733 / 1742

页数：10

共 33 条

[1] THE ADSORPTION OF WATER AND OXYGEN ON AG(110) - A STUDY OF THE INTERACTIONS AMONG WATER-MOLECULES, HYDROXYL-GROUPS, AND OXYGEN-ATOMS [J].