Evolution Path of Nitrogen-Water Cluster Cation: A Theoretical Study

We applied a highly accurate Density Functional Theory (DFT) method to obtain thermodynamic data for various water-nitrogen clusters. In combination with ab initio molecular dynamics (AIMD) simulations and wavefunction 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 can form weak bonds with certain hydrogen-oxygen cations, stabilizing key intermediates during hydroxyl radical transfer. This interaction alters the cluster’s evolution. Our findings show a clear map of how nitrogen-water cluster cations evolute and give radicals or other active redox reactants.