摘要
应用巨正则蒙特卡洛方法,模拟氢气在RE-shp-MOF-1,RE-alb-MOF-1两类六种金属有机骨架材料中的吸附行为;运用非定域密度泛函理论(Non Local Density Functional Theory)模型,分析了两类金属有机骨架材料的孔径分布.结果表明:在温度为77K,压强为1000kPa的条件下,RE-shp-MOF-1和RE-alb-MOF-1均表现出良好的储氢性能,质量储氢密度达到美国能源部氢能源发展路线图的计划目标;由于显著的孔径差异,它们的吸附等温线会出现两个吸附平台;而RE-shp-MOF-1因为拥有更多10~20孔径的孔,更大的比表面积和孔容,表现出更好的储氢性能,适合作为理想的储氢材料.
The method of grand canonical Monte Carlo has been applied to study the adsorption behavior of hydrogen in two kinds of Metal Organic Frameworks(MOFs),RE-shp-MOF-1 and RE-alb-MOF-1.Their pore size distributions are analyzed by the model of Non Local Density Functional Theory(NLDFT).The results reveal that RE-shp-MOF-1 and RE-alb-MOF-1 both behave good hydrogen storage properties in the condition of temperature at 77 K and pressure at 1000 kPa.The hydrogen storage capacities can meet the requirements of the U.S.Department of Energy(DOE).There are two plateaus on adsorption isotherm due to the evident difference between their pore sizes.Eventually,RE-shp-MOF-1 behaves better hydrogen storage properties and consequently suit to be used as ideal hydrogen storage materials due to a number of advantages over RE-alb-MOF-1,such as more narrower pore with size of 10~20,larger specific surface area and pore volume.
作者
辛金鹏
吴昱廷
李松
李杰
戴伟
XIN Jin-Peng;WU Yu-Ting;LI Song;LI Jie;DAI Wei(School of Physics and Optoelectronic Engineering,Yangtze University,Jingzhou 434023,China;School of Physics and Mechanical and Electrical Engineering,Hubei University of Education,Wuhan 430205,China;Research Centre of Laser Fusion,China Academy of Engineering Physics,Mianyang 621900,China)
出处
《四川大学学报（自然科学版）》
CAS
CSCD
北大核心
2019年第4期727-734,共8页
Journal of Sichuan University(Natural Science Edition)
基金
湖北省自然科学基金(2018CFC823)
长江大学长江青年人才基金项目(2015cqr21)
关键词
金属有机骨架
巨正则蒙特卡洛
吸附等温线
储氢
孔径分布
非定域密度泛函理论
Metal organic frameworks
Grand canonical Monte Carlo
Adsorption isotherm
Hydrogen storage
Pore size distribution
Non local density functional theory
