Heterogeneous Adsorption and Local Ordering of Formate on a Magnetite Surface
Marcus Creutzburg, Kai Sellschopp, Steffen Tober, Elin Grånäs, Vedran Vonk, Wernfried Mayr-Schmölzer, Stefan Müller, Heshmat Noei, Gregor B. Vonbun‐Feldbauer, Andreas Stierle
Abstract
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.
Topics & Concepts
Formic acidAdsorptionFormateDensity functional theoryMagnetiteMoleculeMaterials scienceOxideInorganic chemistryChemistryComputational chemistryPhysical chemistryOrganic chemistryCatalysisMetallurgyIron oxide chemistry and applicationsSurface Chemistry and CatalysisCatalytic Processes in Materials Science