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

• Published in: Microporous and mesoporous materials 2018-05, Vol.262, p.77-88
• Main Authors: Liang, Xiaoyi, Chi, Junjie, Yang, Zhen
• Format: Article
• Language: English
• Subjects: Acetone; Adsorption; Functional groups; Molecular simulation
• ISSN: 1387-1811; 1873-3093
• DOI: 10.1016/j.micromeso.2017.06.009

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 (10ppmv) 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. 1)Trace acetone in indoor air (10ppmv) is mainly adsorbed in graphitic pore with 1.0nm pore width. 2)Functional groups especially carboxyl or hydroxyl in micro pores, which has electrostatic interactions with acetone molecule, greatly increase adsorption amount of trace acetone (10ppm). 3)Adsorption amount of acetone in pores is determined by isosteric heat and available adsorption sites on pore wall. [Display omitted] •Slit like pore with different amounts of carbonyl, hydroxyl, carboxyl are constructed.•Different types and amounts of functional groups effects on acetone adsorption are investigated using GCMC.•Both adsorption potential and pore volume are responsible for acetone adsorption amounts.•Threshold fugacity of acetone is influenced by adsorption potential and available adsorption sites.•Trace acetone (10ppmv) is adsorbed mainly in 1.0 nm pore with 10% oxygen content and hydroxyl groups.