SFB 986: Teilprojekt A04 - Ab-initio basierende Modellierung und Beeinflussung der mechanischen Eigenschaften von Hybridgrenzflächen

Project Title
SFB 986: Subproject A04 - Ab-initio-based modeling and control of mechanical properties of hybrid interfaces
Funding Code
Principal Investigator
Project Abstract
Within this project, hybrid interfaces between oxide surfaces (Fe3O4, TiO2) and organic molecules (carboxylic acids, phosphonates, etc.) are investigated at the atomic length scale. The main goal is to obtain model systems which allow understanding, quantifying, and predicting material properties such as the thermodynamic stability. To this end, quantum-mechanics-based computational methods, mainly density functional theory (DFT), are employed to study the electronic and atomic structure of various interfaces. On top of DFT calculations, further methods like the cluster-expansion (CE) approach and Monte-Carlo (MC) simulations are used to scan configuration spaces exhaustively, to gain access to larger length scales, or to account for finite temperature effects.

Key questions such as the structure, stability, and mechanical properties of the aforementioned hybrid interfaces including the influence of defects and co-adsorbates, or the shape of nanoparticles due to the presence of different ligands during their growth are addressed in close collaboration with the experimental projects A1, A6, A7 and other simulation projects like A5. This comprehensive approach allows us to gain fundamental knowledge on hybrid materials. A better understanding of their properties and phenomena at involved interfaces in the atomistic and nano domain will also facilitate the tailoring of properties of novel materials performed by various other projects on different hierarchical levels.


Results 1-14 of 14

Issue DateTitleTypeAuthor(s)
122-Feb-2022Fulltext availableOpen AccessSurface structure of magnetite (111) under oxidizing and reducing conditionsArticleCreutzburg, Marcus ; Sellschopp, Kai  ; Gleißner, Robert ; Arndt, Björn ; Vonbun-Feldbauer, Gregor  ; Vonk, Vedran ; Noei, Heshmat ; Stierle, Andreas 
222-Apr-2021Fulltext availableOpen AccessHeterogeneous adsorption and local ordering of formate on a magnetite surfaceArticleCreutzburg, Marcus ; Sellschopp, Kai  ; Tober, Steffen ; Grånäs, Elin ; Vonk, Vedran ; Mayr-Schmölzer, Wernfried ; Müller, Stefan ; Noei, Heshmat ; Vonbun-Feldbauer, Gregor  ; Stierle, Andreas 
331-Mar-2021Fulltext availableOpen AccessSupplementary videos of the PhD-Thesis "Understanding interfaces in metal-oxide/organic-acid hybrid materials from first-principles calculations"AudiovisualSellschopp, Kai  
423-Feb-2021Fulltext availableOpen AccessDirect and broadband plasmonic charge transfer to enhance water oxidation on a gold electrodeArticleGraf, Matthias ; Vonbun-Feldbauer, Gregor  ; Koper, Marc T. M. 
517-Feb-2021Fulltext availableOpen AccessModeling charge redistribution at magnetite interfaces in empirical force fieldsArticleKonuk Onat, Mine ; Sellschopp, Kai  ; Vonbun-Feldbauer, Gregor  ; Meißner, Robert  
62-Feb-2021Fulltext availableOpen AccessInfluence of the experimental set-up and voltage ramp on the dielectric breakdown strength and breakdown site in borosilicate glassArticleFischer, Pia-Kristina ; Schneider, Gerold A. 
72021Fulltext availableOpen AccessUnderstanding interfaces in metal-oxide/organic-acid hybrid materials from first-principles calculationsThesisSellschopp, Kai  
814-Sep-2020Fulltext availableOpen AccessA first-principles analysis of the charge transfer in magnesium corrosionArticleWürger, Tim  ; Feiler, Christian ; Vonbun-Feldbauer, Gregor  ; Zheludkevich, Mikhail L. ; Meißner, Robert  
910-Feb-2020Fulltext availableOpen AccessShape-controlling effects of hydrohalic and carboxylic acids in TiO2 nanoparticle synthesisArticleSellschopp, Kai  ; Heckel, Wolfgang ; Gäding, Johannes  ; Schröter, Clemens Jasper ; Hensel, Andreas ; Vossmeyer, Tobias ; Weller, Horst ; Müller, Stefan ; Feldbauer, Gregor B.  
109-Aug-2019Fulltext availableOpen AccessCarboxylic acid induced near-surface restructuring of a magnetite surfaceArticleArndt, Björn ; Sellschopp, Kai  ; Creutzburg, Marcus ; Grånäs, Elin ; Krausert, Konstantin ; Vonk, Vedran ; Müller, Stefan ; Noei, Heshmat ; Feldbauer, Gregor  ; Stierle, Andreas 
118-Mar-2019Fulltext availableOpen AccessData science based mg corrosion engineeringArticleWürger, Tim  ; Feiler, Christian ; Musil, Félix ; Feldbauer, Gregor  ; Höche, Daniel ; Lamaka, Sviatlana V. ; Zheludkevich, Mikhail L. ; Meißner, Robert  
1220-Aug-2018Fulltext availableOpen AccessAdsorption of acetone on rutile TiO2: a DFT and FTIRS studyArticleWürger, Tim  ; Heckel, Wolfgang ; Sellschopp, Kai  ; Müller, Stefan ; Stierle, Andreas ; Wang, Yuemin ; Noei, Heshmat ; Feldbauer, Gregor  
1316-Feb-2018Fulltext availableOpen AccessSuppression of material transfer at contacting surfaces: the effect of adsorbates on Al/TiN and Cu/diamond interfaces from first-principles calculationsArticleFeldbauer, Gregor  ; Wolloch, Michael ; Bedolla, Pedro O. ; Redinger, Josef ; Vernes, András ; Mohn, Peter 
1417-Aug-2017Van der Waals Interaction Really Matters: Energetics of Benzoic Acid on TiO₂ Rutile SurfacesArticleHeckel, Wolfgang ; Würger, Tim  ; Müller, Stefan ; Feldbauer, Gregor