Geometry of α-Cr2O3(0001) as a Function of H2O Partial Pressure

被引：11

作者：

Ahmed, M. H. M. ^{[1
]}

Torrelles, X. ^{[2
]}

Treacy, J. P. W. ^{[1
]}

Hussain, H. ^{[3
,4
]}

Nicklin, C. ^{[5
]}

Wincott, P. L. ^{[6
,7
]}

Vaughan, D. J. ^{[6
,7
]}

Thornton, G. ^{[3
,4
]}

Lindsay, R. ^{[1
]}

机构：

[1] Univ Manchester, Sch Mat, Corros & Protect Ctr, Manchester M13 9PL, Lancs, England

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

[3] UCL, London Ctr Nanotechnol, London WC1H 0AJ, England

[4] UCL, Dept Chem, London WC1H 0AJ, England

[5] Harwell Sci & Innovat Campus, Diamond Light Source, Harwell OX11 0DE, Berks, England

[6] Univ Manchester, Williamson Res Ctr Mol Environm Sci, Manchester M13 9PL, Lancs, England

[7] Univ Manchester, Sch Earth Atmospher & Environm Sci, Manchester M13 9PL, Lancs, England

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2015年 / 119卷 / 37期

基金：

英国工程与自然科学研究理事会; 欧洲研究理事会;

关键词：

AB-INITIO; SURFACE; WATER;

D O I：

10.1021/acs.jpcc.5b04607

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：

Surface X-ray diffraction has been employed to elucidate the surface structure of alpha-Cr2O3(0001) as a function of water partial pressure at room temperature. In ultra high vacuum, following exposure to similar to 2000 Langmuir of H2O, the surface is found to be terminated by a partially occupied double layer of chromium atoms. No evidence of adsorbed OH/H2O is found, which is likely due to either adsorption at minority sites, or X-ray induced desorption. At a water partial pressure of,similar to 30 mbar, a single OH/H2O species is found to be bound atop each surface Cr atom. This adsorption geometry does not agree with that predicted by ab initio calculations, which may be a result of some differences between the experimental conditions and those modeled.

引用

页码：21426 / 21433

页数：8

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