摘要
针对材料吸附机理难以实验获取的问题,采用密度泛函理论(DFT)计算和巨正则系综蒙特卡罗(GCMC)模拟相结合的方法研究MOF-177对CO_2、CH_4的吸附过程,得到各组分的等温吸附曲线、定压吸附量、亨利系数,并给出CO_2和CH_4在MOF-177中的吸附细节信息.该研究结果对于理解MOF材料吸附温室气体机理和开发筛选更有效的MOF吸附剂有理论指导意义.
Because of the adsorption mechanism of mentalorganic frameworks(MOFS)is diffreult to obtain by expeimented methods,the adsorption information of CO2,CH4 adsorbed by MOF-177 is studied by density functional theory(DFT)calculation and Grand Canonical Monte Carlo(GCMC)simulation.The isothermal adsorption curves,constant pressure adsorption capacity,Henry′s coefficient,and the adsorption details of CO2 and CH4 in MOF-177 were obtained.The results of this study have a theoretical significance for understanding the mechanism of MOF adsorption and designing the more effective MOF adsorbent.
作者
朱炜
李庆
张萍
侯海云
樊增禄
ZHU Wei;LI Qing;ZHANG Ping;HOU Haiyun;FAN Zenglu(School of Environmental and Chemical Engineering,Xi′an Polytechnic University,Xi′an 710048,China;School of Textile Science and Engineering,Xi′an Polytechnic University,Xi′an 710048,China)
出处
《纺织高校基础科学学报》
CAS
2018年第1期90-96,共7页
Basic Sciences Journal of Textile Universities
基金
国家自然科学基金青年基金(2160030548)
陕西省教育厅专项科研计划项目(17JK0348)
陕西省科技厅国际科技合作与交流计划项目(2017KW-026)
西安工程大学创新创业训练计划项目(2017086)
