摘要
金属有机框架(MOFs)材料在CO2的捕获与分离方面受到广泛关注。本工作结合分子动力学(MD)和巨正则蒙特卡洛(GCMC)模拟方法探究了一种MOFs材料DUT-49的负性气体吸附过程及结构转变对CO2/N2吸附分离行为的影响。结果表明:在20~60 MPa的压强下,DUT-49均发生可稳定存在的结构变形,实现开孔(DUT-49-op)和闭孔(DUT-49-cp)状态的转变。DUT-49气体吸附量随温度升高而下降。DUT-49-cp的框架收缩,气体有效吸附位点减少,吸附量明显降低。此外,与DUT-49-op相比,DUT-49-cp中CO2/N2选择性明显降低,且随温度升高而下降,不利于气体分离。本工作的研究结果为吸附剂材料的开发提供了科学依据。
Metal organic frameworks(MOFs)materials have received extensive attention in capture and separation of CO2.Herein,molecular dynamic simulation(MD)and grand canonical Monte Carlo(GCMC)simulation were used to investigate the process of negative gas adsorption to DUT-49,an MOF,and the effect of structural transition on the CO2/N2 adsorption and separation behavior.Results showed that DUT-49 underwent stable structural deformation at 20−60 MPa,with a transition between open pore(DUT-49-op)and closed pore(DUT-49-cp).Its adsorption capacity decreased with the increase of temperature.DUT-49-cp owned a contractive framework,exhibiting a considerably decreasing adsorption capacity due to reduction of effective adsorption sites.In addition,its selectivity decreased significantly compared with that of DUT-49-op,and decreased with increase of temperature,which is not conducive to gas separation.The present study provides a scientific basis for the development of adsorbent materials.
作者
翟婉如
王佳惠
王茂槐
杜雪梅
魏淑贤
ZHAI Wanru;WANG Jiahui;WANG Maohuai;DU Xuemei;WEI Shuxian(School of Materials Science and Engineering,China University of Petroleum,Qingdao 266580,China;College of Science,China University of Petroleum,Qingdao 266580,China)
出处
《无机材料学报》
SCIE
EI
CAS
CSCD
北大核心
2020年第6期697-702,共6页
Journal of Inorganic Materials
基金
山东省自然科学基金(ZR2017MA024,ZR2019MEM005)
中央高校自主创新项目(18CX02042A,18CX07002A,18CX05011A)。
关键词
金属有机框架
结构转变
气体吸附与分离
metal organic framework
structural transition
gas adsorption and separation
