Molecular simulations of adsorption and separation of hydrogen sulphide and methane on NUM-3a

Metal–organic frameworks (MOFs), as a new family of nanoporous materials, haveattracted considerable attentions and the related research has been developed into one of the mostinteresting fields in chemistry and materials science [1,2]. Metal–organic frameworks are highlycrystalline inorganic–organic hybrids that are constructed by assembling metal or metal oxideclusters as connectors and organic bridges as linkers via coordination bonds between them. Thestructure of these materials can be one-dimensional (chain), two-dimensional (layer) or threedimensionalnetworks, which form diverse geometries of channels or pores [3].In this work, adsorption of hydrogen sulfide on NUM-3a at 298 K was simulatedusing UFF force field for NUM-3a. The selectivity of a binary mixture of carbon dioxide/methane and hydrogen sulfide / methane is determined at a constant pressure of 1 bar with avariable composition at 298 K. The adsorption isotherms of pure components of hydrogensulfide, carbon dioxide, methane and nitrogen were compared at 298K. The results showed thatthe amount of hydrogen sulfide adsorption was higher than carbon dioxide, methane andnitrogen. Finally, the results showed that H2S/CH4 selectivity values on NUM-3a aresignificantly higher thanCO2/CH4 selectivity values. Henry, s coefficient for carbon dioxide,methane and hydrogen sulfide were calculated in NUM-3a at 298 K. Our results revealed thatHenry, s coefficient for hydrogen sulfide higher than carbon dioxide, methane and nitrogen.

کلیدواژه ها:

Adsorption ، Metal–Organic Frameworks ، Selectivity ، Henry ، s Coefficient