Adsorption of Polycyclic Aromatic Hydrocarbons and C₆₀ onto Forsterite: C-H Bond Activation by the Schottky Vacancy.

ABSTRACT: Understanding how to catalytically break the C-H bond of aromatic molecules, such as polycyclic aromatic hydrocarbons (PAHs), is currently a big challenge and a subject of study in catalysis, astrochemistry, 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 molecules in regions of star and planet formation. In this work, we employed a periodic density 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 implicat

SUBMITTER: Campisi D 

PROVIDER: S-EPMC9393896 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature