Effect of air humidity on the removal of carbon tetrachloride from air using Cu–BTC metal–organic framework

Abstract

We have used interatomic potential-based simulations to study the removal of carbon tetrachloride from air at 298 K, using Cu–BTC metal organic framework. We have developed new sets of Lennard-Jones parameters that accurately describe the vapour–liquid equilibrium curves of carbon tetrachloride and the main components from air (oxygen, nitrogen, and argon). Using these parameters we performed Monte Carlo simulations for the following systems: (a) single component adsorption of carbon tetrachloride, oxygen, nitrogen, and argon molecules, (b) binary Ar/CCl₄, O₂/CCl₄, and N₂/CCl₄ mixtures with bulk gas compositions 99 : 1 and 99.9 : 0.1, (c) ternary O₂/N₂/Ar mixtures with both, equimolar and 21 : 78 : 1 bulk gas composition, (d) quaternary mixture formed by 0.1% of CCl₄ pollutant, 20.979% O₂, 77.922% N₂, and 0.999% Ar, and (e) five-component mixtures corresponding to 0.1% of CCl₄ pollutant in air with relative humidity ranging from 0 to 100%. The carbon tetrachloride adsorption selectivity and the self-diffusivity and preferential sitting of the different molecules in the structure are studied for all the systems.