ENHANCEMENT EFFECT OF LITHIUM-DOPING FUNCTIONALIZATION ON HYDROGEN ADSORPTION IN METAL-ORGANIC FRAMEWORK

Liangzhi Xia, Qing Liu, Fengling Wang and Yupeng Li
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Liangzhi Xia: School of Chemical Machinery & Safety, Dalian University of Technology, Dalian 116024, P. R. China
Qing Liu: School of Chemical Machinery & Safety, Dalian University of Technology, Dalian 116024, P. R. China
Fengling Wang: School of Chemical Machinery & Safety, Dalian University of Technology, Dalian 116024, P. R. China
Yupeng Li: #x2020;Dalian Marine Environmental Monitoring Center Station, Beihai Branch of the State Oceanic Administration, Dalian 116024, P. R. China

Surface Review and Letters (SRL), 2017, vol. 24, issue 05, 1-6

Abstract: 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 H2 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 3.17wt.% at 77K and 1bar, which are significantly higher than the hydrogen adsorption in the unmodified MOF-808.

Keywords: GCMC; lithium-doping; hydrogen adsorption; MOF (search for similar items in EconPapers)
Date: 2017
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DOI: 10.1142/S0218625X17500676

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