文献类型：期刊文献

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

作者：Liang, Xiaoyi[1];Chi, Junjie[1];Yang, Zhen[1,2]

机构：[1]East China Univ Sci & Technol, Minist Educ, Key Lab Special Funct Polymer Mat & Their Related, Sch Chem Engn,State Key Lab, Shanghai, Peoples R China;[2]Georgia Inst Technol, Sch Mat Sci & Engn, Woodruff Sch Mech Engn, Atlanta, GA 30332 USA

年份：2018

卷号：262

起止页码：77

外文期刊名：MICROPOROUS AND MESOPOROUS MATERIALS

收录：;EI(收录号：20174704448949);WOS:【SCI-EXPANDED(收录号:WOS:000429395200008)】；

基金：This work is partly supported by National Science Foundation of China (21177038), China Scholarship Council Fund (201406745031) and Material Informatics for Engineering Design Research Group of Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, GA, USA. The authors would like to thank the anonymous reviewers for their constructive suggestions that have improved the quality of this work.

语种：英文

外文关键词：Acetone; Adsorption; Molecular simulation; Functional groups

摘要：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.