Evolution Path of Nitrogen–Water Cluster Cation: A Computational Study

We applied a highly accurate density functional theory (DFT) method to obtain thermodynamic data for various nitrogen-water clusters. In combination with ab initio molecular dynamics (AIMD) simulations and wave function analysis, we proposed a theoretical pathway for the evolution of nitrogen-water cation clusters, offering insights into the formation of oxidative environments. Our calculations reveal that nitrogen molecules weakly bond with certain hydrogen-oxygen cations, stabilizing key intermediates during hydroxyl radical transfer. Such interaction alters the cluster's evolution. Our findings show a clear map of how nitrogen-water cluster cations evolve and give oxidative reactants.