Interaction of water with stepped Co(0001): how is it different from flat Co(0001)?

被引：2

作者：

Ma, Jing-Jie ^{[1
,2
]}

Wang, Li-Fang ^{[1
]}

Ma, Shu-Hong ^{[1
]}

Yang, Jie ^{[1
]}

机构：

[1] Henan Normal Univ, Coll Phys & Mat Sci, Xinxiang 453007, Henan, Peoples R China

[2] Henan Qual Polytech, Pingdingshan 467000, Peoples R China

来源：

EUROPEAN PHYSICAL JOURNAL B | 2018年 / 91卷 / 08期

关键词：

FISCHER-TROPSCH SYNTHESIS; DENSITY-FUNCTIONAL THEORY; CO/AL2O3; CATALYSTS; METALLIC SURFACES; 1ST PRINCIPLES; ADSORPTION; DISSOCIATION; H2O; DECOMPOSITION; DFT;

D O I：

10.1140/epjb/e2018-90193-6

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The adsorption and dissociation of water monomer and dimer on stepped Co(0001) surface were studied by means of first-principles calculations. Present results indicate that the adsorption strength of water is greatly enhanced by the presence of step, while the activity of water monomer dissociation does not exhibit a noticeable improvement. Nevertheless, water dimer partial dissociation on stepped Co(0001) is more active than on flat Co(0001), and the promotion of oxygen atom on O-H bond cleavage of H2O is more prominent on stepped surface than on flat Co(0001). The findings reveal the importance of low coordinated surface atoms on metallic catalysts and the vital role of surface rippling on water dissociation. Together with previous reports, the activity of water dissociation on cobalt-based catalytic surfaces depends dominantly on O-containing species like oxygen atom, H2O or hydroxyl.

引用

页数：10

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