纺织高校基础科学学报2018，Vol.31Issue(1)：90-96,7.DOI:10.13338/j.issn.1006-8341.2018.01.015
MOF-177吸附CO2、CH4的模拟研究
Simulation study on the adsorption of CO2,CH4by MOF-177
摘要
Abstract
Because of the adsorption mechanism of mentalorganic frameworks(MOFS)is dif-freult to obtain by expeimented methods,the adsorption information of CO2,CH4adsorbed 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 ca-pacity,Henry′s coefficient,and the adsorption details of CO2 and CH4in MOF-177 were ob-tained.T he results of this study have a theoretical significance for understanding the mecha-nism of MOF adsorption and designing the more effective MOF adsorbent.关键词
金属有机框架/二氧化碳/甲烷/分子模拟Key words
metal organic frameworks/CO2/CH4/molecular simulation分类
化学化工引用本文复制引用
朱炜,李庆,张萍,侯海云,樊增禄..MOF-177吸附CO2、CH4的模拟研究[J].纺织高校基础科学学报,2018,31(1):90-96,7.基金项目
国家自然科学基金青年基金(2160030548) （2160030548）
陕西省教育厅专项科研计划项目(17JK0348) （17JK0348）
陕西省科技厅国际科技合作与交流计划项目(2017KW-026) （2017KW-026）
西安工程大学创新创业训练计划项目(2017086) （2017086）
