The influence of the functional group on activated carbon for, acetone adsorption property by molecular simulation study

In this paper, different types and amounts of oxygen functional groups are inserted in graphitic slit pores to investigate the individual effect of each factor, which aims to clarify the effects of functional groups in activated carbon on acetone adsorption based on molecular simulation. Adsorption isotherms of acetone are then calculated by using Grand Canonical Monte Carlo (GCMC) simulation. Simulation results show that acetone adsorption capacity is increased at low fugacity after inserting oxygen-containing functional groups, however, equilibrium adsorption capacity is decreased. Along with the increase of amounts of functional group, the acetone adsorption loading is not always increased due to the reduction of available adsorption sites on pore wall. Also, it is concluded that trace acetone (10ppnw) is adsorbed mainly in 1.0 nm pore, in which the oxygen content is 5 wt% and the functional group planted in is hydroxyl that is the most beneficial one to trace acetone adsorption. (c) 2017 Elevier Inc. All rights reserved.