This study aims to understand the behavior of a mixture of water and hydrogen peroxide with effects from a carbon nitride catalyst using classical molecular dynamics. Hydrogen peroxide’s wide range of use drives the need for cheap and environmentally friendly production methods with high yields and simple processes. Our group has proven that hydrogen peroxide production occurs from water and oxygen in the presence of a carbon nitride, specifically C5N2. A simulation of a system containing five hundred hydrogen peroxide molecules applied two set of Lennard-Jones parameters for hydrogen peroxide, an adapted SPC/E model and a model for H2O2 found in literature (Cussler, 2003), to determine which set better modeled hydrogen peroxide. The molecular dynamic study determined that SPC/E best models hydrogen peroxide based on a comparison of simulated densities to known/expected densities. Following the confirmation of the Lennard-Jones parameters for hydrogen peroxide, a molecular dynamic simulation was completed on a system containing a 50/50 wt% mixture of hydrogen peroxide and water in the presence of C5N2. The interaction of hydrogen peroxide and water was studied with the effects from two distinctive models for C5N2. The first model studied was a pristine surface, where the reaction has not occurred. The second C5N2 model studied mimics the charges that would be present post reaction due to an O-H functional group proven to be bonded to the surface upon production of hydrogen peroxide. The density profile of each species as a function of distance from the surface of C5N2 was calculated to understand the interactions of H2O2 and H2O with the catalyst surface. The behavior of hydrogen peroxide and water is most favorable at 500 K for the pristine and modified surfaces.