Journal
SURFACE SCIENCE
Volume 643, Issue -, Pages 117-123Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2015.08.006
Keywords
Carboxylic adds; Infrared spectroscopy; Terephthalic acid; Benzoic acid; Titanium oxide; DFT
Categories
Funding
- Helmholtz Research School Energy-Related Catalysis
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The adsorption of two carboxylic acids, benzoic acid (BA) and terephthalic add (TPA), on a single crystal rutile TiO2(110) substrate was studied using infrared reflection-absorption spectroscopy (IRRAS) in conjunction with NT calculations. On the basis of the high-quality IR data (in particular for the OH bands), various adsorbate species with different geometries could be identified. The adsorption of both, BA and TPA, on TiO2(110) leads to deprotonation of carboxylic acids and protonation of substrate O-atoms. At low coverage, the deprotonated BA molecule adsorbs on TiO2(110) in an upright, bidentate configuration, while the TPA molecule adopts a flatlying geometry with both carboxylates bound to the surface in a monodentate geometry. At higher coverages, a transition from flat-lying to upright-oriented TPA molecules occurs. At saturation coverage, both BA and TPA molecules undergo dimerization indicating the presence of pronounced attractive intermolecular interactions. We propose that the BA dimers are stabilized by the interaction between adjacent phenyl rings, while the TPA dimerization is attributed to the formation of double hydrogen bonds between adjacent apical carboxylic groups. (C) 2015 Elsevier B.V. All rights reserved.
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