Ab initio molecular dynamics calculations of H2O on BaO(001)

被引：22

作者：

Groenbeck, Henrik ^{[1
,2
]}

Panas, Itai ^{[3
]}

机构：

[1] Chalmers, Competence Ctr Catalysis, SE-41296 Gothenburg, Sweden

[2] Chalmers, Dept Appl Phys, SE-41296 Gothenburg, Sweden

[3] Chalmers, Environm Inorgan Chem, SE-41296 Gothenburg, Sweden

来源：

PHYSICAL REVIEW B | 2008年 / 77卷 / 24期

关键词：

D O I：

10.1103/PhysRevB.77.245419

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Density functional theory calculations are used to explore water adsorption on BaO(001). The stable configuration is found to be a novel hydroxide pair. A detailed analysis demonstrates that the electrostatic repulsion between the OH(-) species is screened by Ba(2+) cations and that the net interaction is provided by hydrogen bonding. Ab initio molecular dynamics at low coverage reveals that the pair is stable at elevated temperatures. The large structural flexibility of the hydoxylated surface may, however, lead to pair dissociation at high coverage. Simulations of a mixed (H(2)O+OH) overlayer uncover proton transfer between H(2)O and OH groups.

引用

页数：4

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