Interstellar catalysis: Formation of small molecules on a graphitic flake

The formation of organic molecules of the type XHnXHn, where X is H, C, N and O and n=1−4n=1−4, on the hydrogenated surface of a polycyclic aromatic hydrocarbon flake (coronene) has been examined in detail with the CATIVIC parametric quantum chemical code. Hydrogen chemisorption on different sites, surface–adsorbate bonding properties and layer formation are studied. The interactions of H, O, N and C on one-center sites of the H-saturated monolayer give rise to the formation of free H2, OH and NH while the CH molecule remains attached to the surface. Reactions on two-center sites lead to the formation of the free triatomic molecules H2O, NH2 and CH2. One-center interactions of OH, NH, NH2, CH2 and CH3 also result in the respective formation of H2O, NH2, NH3, CH3 and CH4. We find that the reactions of atoms and small molecules with the hydrogenated coronene surface in most cases must overcome relatively high energy barriers in order to lead to reaction products.

The formation of molecules of the type XHnXHn, where X   is H, C, N and O and n=1−4n=1−4, on the hydrogenated surface of a polycyclic aromatic hydrocarbon flake (coronene) has been examined in detail with the CATIVIC parametric quantum chemical code. We find that the reactions of atoms and small molecules with the hydrogenated coronene surface in most cases must overcome relatively high energy barriers in order to lead to reaction products.Figure optionsDownload as PowerPoint slide