HYDROLYSIS AT STEPPED MGO SURFACES

被引：155

作者：

LANGEL, W

PARRINELLO, M

机构：

[1] IBM Research Division, Zurich Research Laboratory

来源：

PHYSICAL REVIEW LETTERS | 1994年 / 73卷 / 03期

关键词：

D O I：

10.1103/PhysRevLett.73.504

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We study the adsorption of water on MgO surfaces with the Car-Parrinello method. Our simulation shows that an H2O molecule in the proximity of a perfect (001) surface is physisorbed. The binding energy is rather small and the molecule desorbs at modest temperatures. We also simulated a stepped surface. On this surface the dissociation of water proceeds very rapidly. Our simulation is the first of this kind and agrees with experimental evidence.

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页码：504 / 507

页数：4

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