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Publisher DOI: 10.1021/acs.jpclett.1c00209
Title: Heterogeneous adsorption and local ordering of formate on a magnetite surface
Language: English
Authors: Creutzburg, Marcus 
Sellschopp, Kai  
Tober, Steffen 
Grånäs, Elin 
Vonk, Vedran 
Mayr-Schmölzer, Wernfried 
Müller, Stefan 
Noei, Heshmat 
Vonbun-Feldbauer, Gregor  
Stierle, Andreas 
Issue Date: 22-Apr-2021
Source: The Journal of Physical Chemistry Letters 12: 3847-3852 (2021-04-22)
Journal: Journal of physical chemistry letters 
Abstract (english): 
We report a novel heterogeneous adsorption mechanism of formic acid on the magnetite (111) surface. Our experimental results and density functional theory (DFT) calculations give evidence for dissociative adsorption of formic acid in quasibidentate and chelating geometries. The latter is induced by the presence of iron vacancies at the surface, making oxygen atoms accessible for hydrogen atoms from dissociated formic acid. DFT calculations predict that both adsorption geometries are energetically favorable under our experimental conditions. The calculations prove that the locally observed (√3 × √3)R 30° superstructure consists of three formate molecules in a triangular arrangement, adsorbed predominantly in a chelating geometry. The results show how defects can stabilize alternative adsorption geometries, which is a crucial ingredient for a detailed atomistic understanding of reaction barriers on magnetite and other oxide surfaces, as well as for the stability of carboxylic acid based nanocomposite materials.
DOI: 10.15480/882.3465
ISSN: 1948-7185
Institute: Keramische Hochleistungswerkstoffe M-9 
Document Type: Article
Project: SFB 986: Teilprojekt A4 - Ab-initio basierende Modellierung und Beeinflussung der mechanischen Eigenschaften von Hybridgrenzflächen 
License: CC BY-NC-ND 4.0 (Attribution-NonCommercial-NoDerivatives) CC BY-NC-ND 4.0 (Attribution-NonCommercial-NoDerivatives)
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