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论文类型：期刊论文

发表时间：2017-07-01

发表刊物：SURFACE REVIEW AND LETTERS

收录刊物：SCIE、EI、Scopus

卷号：24

期号：5

ISSN号：0218-625X

关键字：GCMC; lithium-doping; hydrogen adsorption; MOF

摘要：Grand canonical Monte-Carlo simulation was carried out to study the effect of linker functionalization by Li atoms. In this work, two new Li-doping structures, MOF-808-Li and MOF-808-OLi were theoretically constructed by physical modification and chemical modification, respectively. The results show that both these methods can improve the hydrogen storage performance significantly, owing to the Li atoms increasing the interaction energy between the hydrogen molecules and the Li-doped MOF-808. Furthermore, MOF-808-OLi shows higher hydrogen capacity in comparison to the H-2 adsorption in the MOF-808-Li, this can be attributed to the new adsorption sites created by oxygen atom. The gravimetric adsorption capacity of MOF-808-OLi can reach 3.17 wt.% at 77K and 1 bar, which are signi ficantly higher than the hydrogen adsorption in the unmodified MOF-808.