Simulation of molecular dynamic between nickel oxide and water to improve water splitting performance by increasing energy kinetic and potential of water

The purpose of this study was to simulate Nickel oxide (NiO) and water (H2O) molecules, by observing their molecular characteristics and dynamics in the form of essential parameters, such as kinetic, potential and total energy, including its effect on the division of H2O into hydrogen gas molecules (H2).Simulations were carried out by modeling the molecular structures using Hyperchem Professional Release 8.0 and ChemDraw Ultra program, such as the 2-dimensional analysis with ChemDraw Ultra and 3-dimensional projections made using ChemBio. The molecular dynamics between (NiO) and Water (H2O) molecules were carried out using the Hyperchem program and 3-dimensional visualization displays. The molecular structure of NiO and H2O, as potential and kinetic energy increases, makes the H2O molecules to become unstable which leads to the splitting of the H-atomic body. The results showed that display energy significantly decreased for some time, due to the breakdown of molecular bonds facilitated by the increase in kinetic energy. Therefore, a high kinetic energy, leads to an increase in molecular movement. Furthermore, the maximum total energy versustime on H2O with and without NiO was 7.3kcal/mol and 4.55kcal/mol, respectively at 0.1 pswas obtained. Principally, important parameters, such as kinetic, potential and total energy, including temperature, time and its effect on the division of H2O into hydrogen (H2) molecules between a molecule of nickel oxide and water, indicate a high usability of nickel oxide in the catalytic form.