Campisi, Dario published the artcileAdsorption of Polycyclic Aromatic Hydrocarbons and C60 onto Forsterite: C-H Bond Activation by the Schottky Vacancy, Application In Synthesis of 191-07-1, the publication is ACS Earth and Space Chemistry (2022), 6(8), 2009-2023, database is CAplus.
Understanding how to catalytically break the C-H bond of aromatic mols., such as polycyclic aromatic hydrocarbons (PAHs), is currently a big challenge and a subject of study in catalysis, astrochem., and planetary science. In the latter, the study of the breakdown reaction of PAHs on mineral surfaces is important to understand if PAHs are linked to prebiotic mols. in regions of star and planet formation. In this work, we employed a periodic d. functional theory along with Grimme’s D4 (DFT-D4) approach for studying the adsorption of a sample of PAHs (naphthalene, anthracene, fluoranthene, pyrene, coronene, and benzocoronene) and fullerene on the [010] forsterite surface and its defective surfaces (Fe-doped and Ni-doped surfaces and a MgO-Schottky vacancy) for their implications in catalysis and astrochem. On the basis of structural and binding energy anal., large PAHs and fullerene present stronger adsorption on the pristine, Fe-doped, and Ni-doped forsterite surfaces than small PAHs. On a MgO-Schottky vacancy, parallel adsorption of the PAH leads to the chemisorption process (C-Si and/or C-O bonds), whereas perpendicular orientation of the PAH leads to the catalytic breaking of the aromatic C-H bond via a barrierless reaction. Spin d. and charge anal. show that C-H dissociation is promoted by electron donation from the vacancy to the PAH. As a result of the undercoordinated Si and O atoms, the vacancy acts as a Frustrated Lewis Pair (FLP) catalyst. Therefore, a MgO-Schottky vacancy [010] forsterite surface proved to have potential catalytic activity for the activation of C-H bond in aromatic mols.
ACS Earth and Space Chemistry published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Application In Synthesis of 191-07-1.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia