Zinc Oxide and Copper Oxide surfaces as potential adsorbent layers for Greenhouse gases and Hydrogen: A Molecular Dynamics Analysis

Abstract

Molecular dynamics (MD) is used to simulate the adsorption characteristics of Hydrogen and greenhouse gases like Methane and Carbon dioxide on Zinc oxide and Copper oxide surfaces at room temperature. The simulation based on the Reax-FF inter-atomic potential was used to quantify and illustrate the adsorption process of hydrogen on the chosen adsorbents at different incident energies. Our simulation results have shown that Zinc oxide is a more effective adsorbent for hydrogen than Copper oxide at room temperature. The adsorbent properties and adsorption mechanism remain relatively constant regardless of variations in the incident velocity of the adsorbate. The results of methane adsorption at 300 K indicate that Zinc oxide is a more effective adsorbent than Copper oxide. However, both adsorbents have equal efficiency in adsorbing carbon dioxide at the same temperature. Molecular dynamics simulation at different temperatures ranging from 50 K-450 K reveals that Copper oxide can adsorb methane molecules at low temperatures while Zinc oxide retains its adsorption properties regardless of temperature.