期刊
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
卷 44, 期 13, 页码 6702-6708出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2019.01.134
关键词
Heterofullerene link; Metal-organic framework; Hydrogen storage; Methane storage; Density functional theory; Grand canonical Monte Carlo simulations
资金
- NSF of China [21373113, 21403111]
- Fundamental Research Funds for the Central Universities [30916011105]
- Natural Science Foundation of Jiangsu Province [BK20170032, BK2012394]
Hydrogen and methane are considered as the promising fuels in the future, however, one of the obstacles to their utilizations is the lack of efficient storage and safe transportation materials. In this theoretical work, a novel kind of metal organic framework (MOF) is designed using heterofullerene as linker from density functional theory calculations and first-principles molecular dynamics simulations. Based on grand canonical Monte Carlo simulations, we explore the adsorption performances of H-2 and CH4 in the proposed porous MOF materials, which exhibit spectacular capacities for hydrogen storage as well as for methane storage after Li doping, both achieving the targets set by U.S. Department of Energy at workable conditions. (C) 2019 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
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