Publisher DOI: 10.1021/acs.jpcc.7b03149
Title: Van der Waals Interaction Really Matters: Energetics of Benzoic Acid on TiO₂ Rutile Surfaces
Language: English
Authors: Heckel, Wolfgang 
Würger, Tim 
Müller, Stefan 
Feldbauer, Gregor  
Issue Date: 17-Aug-2017
Source: Journal of Physical Chemistry C 32 (121): 17207-17214 (2017-08-17)
Journal: The Journal of Physical Chemistry C 
Abstract (english): 
Density functional theory (DFT) has been applied to elucidate the adsorption structures and energetics of benzoic acid on TiO₂ (110), (100), and (011) rutile surfaces. We demonstrate that ab initio calculations of interacting carboxylic acids require an exchange-correlation functional with van der Waals (vdW) correction to yield reliable results, even for very small aliphatic species like acetic acid. On the (110) surface, benzoates dimerize due to intermolecular vdW interaction and form a 2 × 2 superstructure, which explains experimental findings already reported in the literature. The lateral vdW attraction between benzoates is even enhanced on (100) and (011) surfaces because of advantageous substrate periodicities, resulting essentially in only one geometrical adsorbate species.
URI: http://hdl.handle.net/11420/3870
ISSN: 1932-7455
Institute: Keramische Hochleistungswerkstoffe M-9 
Document Type: Article
Project: SFB 986: Teilprojekt A4 - Ab-initio basierende Modellierung und Beeinflussung der mechanischen Eigenschaften von Hybridgrenzflächen 
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