Computational study of the adsorption and dissociation of phenol on Pt and Rh surfaces

被引：73

作者：

Honkela, Maija L. ^{[1
,2
]}

Bjoerk, Jonas ^{[2
,3
]}

Persson, Mats ^{[2
,4
]}

机构：

[1] Aalto Univ, Dept Biotechnol & Chem Technol, FI-00076 Aalto, Finland

[2] Univ Liverpool, Surface Sci Res Ctr, Liverpool L69 3BX, Merseyside, England

[3] Linkoping Univ, Dept Phys Chem & Biol, IFM, S-58183 Linkoping, Sweden

[4] Chalmers Univ Technol, Dept Appl Phys, SE-41296 Gothenburg, Sweden

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2012年 / 14卷 / 16期

基金：

瑞典研究理事会; 芬兰科学院;

关键词：

FINDING SADDLE-POINTS; ELASTIC BAND METHOD;

D O I：

10.1039/c2cp24064e

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：

The adsorption of phenol on flat and stepped Pt and Rh surfaces and the dissociation of hydrogen from the hydroxyl group of phenol on Pt(111) and Rh(111) were studied by density functional calculations. On both Pt(111) and Rh(111), phenol adsorbs with the aromatic ring parallel to the surface and the hydroxyl group tilted away from the surface. Furthermore, adsorption on stepped surfaces was concluded to be unfavourable compared to the (111) surfaces due to the repulsion of the hydroxyl group from the step edges. Transition state calculations revealed that the reaction barriers, associated with the dissociation of phenol into phenoxy, are almost identical on Pt and Rh. Furthermore, the oxygen in the dissociated phenol is strongly attracted by Rh(111), while it is repelled by Pt(111).

引用

页码：5849 / 5854

页数：6

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