Theoretical calculation and tests of hydrogen storage properties of Nano MoS2 doped Ce-MOF-808

Abstract

Here, the Material Studios software was used to calculate the H2 absorption energies of Zr based MOFs during the materials was design, the results shown that the adsorption capacity of Ce-MOF-808 was higher than that of MOF-808, which indicated that the Ce-MOF-808 was more favorable than MOF-808 for hydrogen adsorption. Ce-MOF-808 was synthesized using hydrothermal method, while the MoS2 was doped into Ce-MOF-808. Meanwhile, the hydrogen storage performances of the composite materials were systematically tested at 77 K and room temperatures. When Ce: Zr =1:2, and MoS2: H3BTC = 0.4:1, the hydrogen absorption/desorption of MoS2/Ce-MOF-808 can reach 3.71 wt% and 2.66 wt% at 77 K, which are about 25.76 % and 61.21 % higher than that of Ce-MOF-808 with Ce: Zr = 1:2, respectively. At room temperatures, the hydrogen absorption/desorption of MoS2/Ce-MOF-808 can reach 0.175 wt% and 0.087 wt%, which are about 37.80 % and 102.33 % higher than that of Ce-MOF-808. The addition of MoS2 increased the number of active sites, which was conducive to improve the hydrogen storage properties. The excellent performances of MoS2/Ce-MOF-808 in hydrogen storage portend a good prospect in the hydrogen application.