Exploring the Mechanism of Hydrogen Cyanide Formation\non Metal Surfaces in the Interstellar Medium: A Computational Perspective

By utilizing quantum chemical calculations,\nwe inspect four various\nreaction pathways for the formation of hydrogen cyanide (HCN) on interstellar\nmedium in two interstellar conditions, i.e., gas phase and metal surface,\nrespectively. We found their reactivity and feasibility of a chemical\nreaction under both conditions. Additionally, we probe how HCN interacts\nwith metal surfaces to determine the thermodynamic parameters and\nreactive energetic barriers of the chemical reactions in cosmic environments.\nThe alternative pathways created by the metal considerably lowered\nthe reactive potential barriers, resulting in a notable increase in\nthe reaction rate. From this theoretical research, it is revealed\nthat the catalytic potential of metal surfaces in ISM significantly\nenhances the feasibility of chemical reactions and becomes the most\nfavorable route for the formation of HCN.