Regensburg 2016 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
MM: Fachverband Metall- und Materialphysik
MM 49: Nanomaterials II: Synthesis
MM 49.5: Vortrag
Donnerstag, 10. März 2016, 11:15–11:30, H39
Computational study of fluorinated metal-organic frameworks applied to oil-water separation — •James Moraes de Almeida1, Caetano Rodrigues Miranda2, and Nicola Marzari1 — 1THEOS and NCCR MARVEL, EPFL, Lausanne, Switzerland — 2Nanopetro, Instituto de Física, USP, São Paulo, Brazil
Metal-organic frameworks (MOFs) have high surface areas and no lost space due to non-accessible volumes. Selective adsorption of fluids in MOFs is highly dependent on their surface properties, leading to a variety of applications. One example is oil-water separation, where MOFs can selectively adsorb oil molecules but not water - which is important to clean oil spills. MOFs with this property have been synthesized, typically with fluorinated surfaces (FMOFs - fluorinated MOFs). In this work, we perform first-principle simulations to study the interactions of FMOFs with several adsorbates: anthracene, naphthalene, phenol, heptane, benzene, benzoic-acid, toluene, methane and water. The calculated binding energies show that, with an exception of the methane, all hydrocarbons have stronger binding to the FMOFs. In addition, we analyzed the location of the HOMO and LUMO orbitals. While the LUMO is never found on the adsorbate, the HOMO (or at least the HOMO-1) can sit on the molecules for several cases - anthracene, benzene, naphthalene, benzoic-acid and toluene - making these all available for chemical reactions. Last, while hydrocarbons interact strongly with FMOFs, water still has a favorable adsorption energy, but will be displaced by all the hydrocarbons considered, but methane.