Mixed dissociative and molecular adsorption of water on the rutile (110) surface

被引：307

作者：

Lindan, PJD ^{[1
]}

Harrison, NM

Gillan, MJ

机构：

[1] SERC, Daresbury Lab, Warrington WA4 4AD, Cheshire, England

[2] Keele Univ, Dept Phys, Keele ST5 5BG, Staffs, England

来源：

PHYSICAL REVIEW LETTERS | 1998年 / 80卷 / 04期

关键词：

D O I：

10.1103/PhysRevLett.80.762

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Using first-principles density-functional methods we show that a monolayer of water on the rutile (110) surface contains H2O in both molecular and dissociated forms. Intermolecular hydrogen bonding stabilizes this configuration with respect to the complete dissociative adsorption which would be predicted from studies at lower coverage. The proposed mixed adsorption mode is fully consistent with experimental data, reconciles apparent conflicts within these data, and explains discrepancies between experiment and previous calculations.

引用

页码：762 / 765

页数：4

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