Decisive role of the energetics of dissociation products in the adsorption of water on O/Ru(0001)

被引：15

作者：

Cabrera-Sanfelix, Pepa ^{[1
]}

Arnau, Andres ^{[2
,3
]}

Mugarza, Aitor ^{[4
,5
]}

Shimizu, Tomoko K. ^{[6
]}

Salmeron, Miquel ^{[6
]}

Sanchez-Portal, Daniel ^{[2
]}

机构：

[1] DIPC, San Sebastian 20018, Spain

[2] UPV, CSIC, Ctr Mixto, Ctr Fis Mat, San Sebastian 20080, Spain

[3] Univ Basque Country, Fac Quim, Dept Fis Mat, San Sebastian 20080, Spain

[4] CSIC, Inst Ciencia Mat Barcelona, Bellaterra 08193, Spain

[5] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Mat Sci, Berkeley, CA 94720 USA

[6] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA

来源：

PHYSICAL REVIEW B | 2008年 / 78卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.78.155438

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using density-functional theory we found that, depending on coverage, coadsorbed oxygen can act both as a promoter and as an inhibitor of the dissociation of water on Ru(0001), the transition between these two behaviors occurring at similar to 0.2 ML. The key factor that determines this transition is the adsorption energy of the reaction products, OH in particular. The chemistry of this coadsorbed system is dictated by the effective coordination of the Ru atoms that participate in the bonding of the different species. In particular, we observed that a low coverage of oxygen increases the adsorption energy of the OH fraction on the Ru surface. This surprising extra stabilization of the OH with the coadsorption of oxygen can be understood in the context of the metallic bonding and could well correspond to a general trend for the coadsorption of electronegative species on metallic surfaces.

引用

页数：5

共 25 条

[1] Water adsorption on O(2x2)/Ru(0001):: STM experiments and first-principles calculations [J].