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Fivefold increase of hydrogen uptake in MOF74 through linker decorations

Journal Article · · Physical Review. B
 [1];  [2];  [2];  [2];  [2]
  1. Wake Forest Univ., Winston-Salem, NC (United States); DOE/OSTI
  2. Wake Forest Univ., Winston-Salem, NC (United States)
+ Show Author Affiliations
In this work, we present ab initio results for linker decorations in Mg-MOF74, i.e., attaching various metals M=Li, Na, K, Sc, Cr, Mn, Fe, Ni, Cu, Zn, Rb, Pd, Ag, and Pt near the ring of the linker, creating new strong adsorption sites and thus maximizing small-molecule uptake. We find that in most cases these decorations influence the overall form and structure of Mg-MOF74 only marginally. After the initial screening, we chose metals that bind favorably to the linker and further investigated adsorption of H2, CO2, and H2O for M=Li, Na, K, and Sc. For the case of H2 we show that up to 24 additional guest molecules can be adsorbed in the metal-organic framework (MOF) unit cell, with binding energies comparable to the original open-metal sites at the six corners of the channel. Furthermore, this leads to a fivefold increase of the molecule uptake in Mg-MOF74, with tremendous impact on many applications in general and hydrogen storage in particular, where the gravimetric hydrogen density increases from 1.63 to 7.28 mass % and the volumetric density increases from 15.10 to 75.50 g H2L-1.
Research Organization:
Univ. of Texas at Dallas, Richardson, TX (United States)
Sponsoring Organization:
National Science Foundation (NSF); USDOE; USDOE Office of Science (SC)
Grant/Contract Number:
FG02-08ER46491
OSTI ID:
1535775
Alternate ID(s):
OSTI ID: 1329500
Journal Information:
Physical Review. B, Journal Name: Physical Review. B Journal Issue: 14 Vol. 94; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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Cited By (1)

The Quantum Nature in the Interaction of Molecular Hydrogen with Porous Materials: Implications for Practical Hydrogen Storage preprint January 2019

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Electrochemistry
density functional calculations
hydrogen storage materials
metals
organic compounds
porous materials