Identifying surface species by vibrational spectroscopy:: Bridging vs monodentate nitrates

被引：52

作者：

Desikusumastuti, A. ^{[1
]}

Staudt, T. ^{[1
]}

Gronbeck, H. ^{[2
]}

Libuda, J. ^{[1
]}

机构：

[1] Univ Erlangen Nurnberg, Lehrstuhl Phys Chem 2, D-91058 Erlangen, Germany

[2] Chalmers Univ Technol, Competence Ctr Catalysis, SE-41296 Gothenburg, Sweden

来源：

JOURNAL OF CATALYSIS | 2008年 / 255卷 / 01期

关键词：

nitrogen dioxide; barium oxide; aluminum oxide; density functional theory; IR reflection absorption spectroscopy; supported model catalysts;

D O I：

10.1016/j.jcat.2008.01.019

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：

Identification of surface species by IR spectroscopy is often based on common knowledge, with a clear risk of misassignment. Combining density functional theory (DFT) and IR reflection absorption spectroscopy (IRAS), we investigated surface nitrate formation on BaO/Al2O3 thin films. We found that it is not possible to identify coordination geometries of nitrates based solely on their vibrational frequencies. For metal-supported thin films, however, differences in polarization of the NO stretching modes facilitate unambiguous identification. In contrast to traditional assignments, we show that both bridging and monodentate nitrates are formed on BaO, whereas on Al2O3 bridging nitrates dominate. (c) 2008 Elsevier Inc. All rights reserved.

引用

页码：127 / 133

页数：7