6533b86dfe1ef96bd12c979b
RESEARCH PRODUCT
Understanding the Acidic Properties of the Amorphous Hydroxylated Silica Surface
Frederik TielensMarialore SulpiziFrank De ProftMaciej Gieradasubject
Quantum chemicalSurface (mathematics)Materials science02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnology01 natural sciences0104 chemical sciencesSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsAmorphous solidSilanolchemistry.chemical_compoundGeneral EnergyMolecular levelchemistryChemical physicsSingle sitePhysical and Theoretical ChemistryAmorphous silica0210 nano-technologydescription
Amorphous silica is an intrinsic challenging system to study. In the last decades, some particular chemical properties have been discovered and described, but their description and understanding at the molecular level are experimentally difficult. Therefore, theoretical quantum chemical methods and descriptors, combined with experimental input, are a very appropriate set up to tackle this topic. In this study, the acidity of silanol groups of amorphous silica in hydrated conditions is investigated. Special attention has been drawn to the chemical shift, but also Bader charges, and vibrational frequencies with their intensities. The known bimodal acidity behavior was recovered and rationalized. The findings support that the chemistry of the silica surface is not determined by a single site or a family of sites but by a broad distribution of very different geometries of silanol groups in a H-bond network that can eventually show very acidic and at the same time very basic properties.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2019-06-25 |