Role of surface vacancies and water products in metal nucleation: Pt/MgO(100)

被引：91

作者：

Bogicevic, A ^{[1
]}

Jennison, DR ^{[1
]}

机构：

[1] Sandia Natl Labs, Surface & Interface Sci Dept, Albuquerque, NM 87185 USA

来源：

SURFACE SCIENCE | 1999年 / 437卷 / 1-2期

关键词：

density-functional theory; first-principles; metal nucleation; oxides; surface vacancies; water;

D O I：

10.1016/S0039-6028(99)00746-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density-functional calculations reveal that isolated F-s and V-s surface vacancies on MgO(100) ionize single Pt atoms, roughly tripling their adsorption energy. This trapping inhibits Pt atoms from binding to other Pt atoms, resulting in a negative addimer binding energy. Hence, isolated surface vacancies demote nucleation, contrary to popular belief. A defect that does promote nucleation is the FsVs divacancy, which increases the addimer binding energy by 20%. Amongst water and its dissociation products, only adsorbed hydroxyls are found to have a similar (but stronger) effect. (C) 1999 Published by Elsevier Science B.V. All rights reserved.

引用

页码：L741 / L747

页数：7

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