Study on the hydrogen storage properties of Rare Earth MOFs(RE-shp-MOF-1,RE-alb-MOF-1) with edge-transitive net

Abstract:

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 revealthatRE-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 Å, larger specific surface area and pore volume.