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Publisher DOI: 10.1038/s42004-019-0197-1
Title: Carboxylic acid induced near-surface restructuring of a magnetite surface
Language: English
Authors: Arndt, Björn 
Sellschopp, Kai 
Creutzburg, Marcus 
Grånäs, Elin 
Krausert, Konstantin 
Vonk, Vedran 
Müller, Stefan 
Noei, Heshmat 
Feldbauer, Gregor 
Stierle, Andreas 
Issue Date: 9-Aug-2019
Publisher: Macmillan Publishers Limited, part of Springer Nature
Source: Communications Chemistry 1 (2): 92 (2019-12-01)
Journal or Series Name: Communications chemistry 
Abstract (english): A fundamental knowledge of the interaction of carboxylic acids, such as formic acid, with magnetite surfaces is of prime importance for heterogeneous catalysis and the synthesis of novel materials. Despite this, little is known about the atomic scale adsorption mechanisms. Here we show by in-situ surface X-ray diffraction that the oxygen rich subsurface cation vacancy reconstruction of the clean magnetite (001) surface is lifted by dissociative formic acid adsorption, reestablishing a surface with bulk stoichiometry. Using density functional theory, the bulk terminated, fully formic acid covered surface is calculated to be more stable than the corresponding clean, reconstructed surface. A comparison of calculated and experimental infrared bands supports the bidentate adsorption geometry and a specific adsorption site. Our results pave the way for a fundamental understanding of the bonding mechanism at carboxylic acid/oxide interfaces.
DOI: 10.15480/882.2397
ISSN: 2399-3669
Institute: Keramische Hochleistungswerkstoffe M-9 
Type: (wissenschaftlicher) Artikel
Project: SFB 986, Teilproject A4 - Ab-initio basierende Modellierung und Beeinflussung der mechanischen Eigenschaften von Hybridgrenzflächen 
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