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

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