Molecular Dynamics Simulation of H2S Adsorption Behavior on the Surface of Activated Carbon

Abstract In the present study, the impact of presence of chloride molecules on activated carbon was assessed by locating chloride molecules in graphite pores, by which the adsorption of hydrogen sulfide on activated carbon can be investigated in either presence or absence of chloride molecules based on molecular simulation. As a result, increasing the amount of chloride molecules leads to decline in equilibrium adsorption capacity. Furthermore, the influence of temperature and pore width on hydrogen sulfide adsorption on the surface of activated carbon were also investigated. The simulation finding showed that because of decreasing pore width at low pressures, the adsorption capacity of hydrogen sulfide increases, while the equilibrium adsorption capacity decreases. Finally, three model of adsorption isotherm including Langmuir, Freundlich and Langmuir-Freundlich isotherms were examined for hydrogen sulfide adsorption, in which the Langmuir-Freundlich isotherm yielded the best.