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Applying design principles to improve hydrogen storage capacity in nanoporous materials

Applying design principles to improve hydrogen storage capacity in nanoporous materials Hydrogen is an attractive option for energy storage because it can be produced from renewable sources and produces environmentally benign byproducts. However, the volumetric energy density of molecular hydrogen at ambient conditions is low compared to other storage methods like batteries, so it must be compressed to attain a viable energy density for applications such as transportation. Nanoporous materials have attracted significant interest for gas storage because they can attain high storage density at lower pressure than conventional compression. In this work, we examine how to improve the cryogenic hydrogen storage capacity of a series of porous aromatic frameworks (PAFs) by controlling the pore size and increasing the surface area by adding functional groups. We also explore tradeoffs in gravimetric and volumetric measures of the hydrogen storage capacity and the effects of temperature swings using grand canonical Monte Carlo simulations. We also consider the effects of adding functional groups to the metal–organic framework NU-1000 to improve its hydrogen storage capacity. We find that highly flexible alkane chains do not improve the hydrogen storage capacity in NU-1000 because they do not extend into the pores; however, rigid chains containing alkyne groups do increase the surface area and hydrogen storage capacity. Finally, we demonstrate that the deliverable capacity of hydrogen in NU-1000 can be increased from 40.0 to 45.3 g/L (at storage conditions of 100 bar and 77 K and desorption conditions of 5 bar and 160 K) by adding long, rigid alkyne chains into the pores. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Brazilian Journal of Chemical Engineering Springer Journals

Applying design principles to improve hydrogen storage capacity in nanoporous materials

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Publisher
Springer Journals
Copyright
Copyright © Associação Brasileira de Engenharia Química 2021
ISSN
0104-6632
eISSN
1678-4383
DOI
10.1007/s43153-021-00177-4
Publisher site
See Article on Publisher Site

Abstract

Hydrogen is an attractive option for energy storage because it can be produced from renewable sources and produces environmentally benign byproducts. However, the volumetric energy density of molecular hydrogen at ambient conditions is low compared to other storage methods like batteries, so it must be compressed to attain a viable energy density for applications such as transportation. Nanoporous materials have attracted significant interest for gas storage because they can attain high storage density at lower pressure than conventional compression. In this work, we examine how to improve the cryogenic hydrogen storage capacity of a series of porous aromatic frameworks (PAFs) by controlling the pore size and increasing the surface area by adding functional groups. We also explore tradeoffs in gravimetric and volumetric measures of the hydrogen storage capacity and the effects of temperature swings using grand canonical Monte Carlo simulations. We also consider the effects of adding functional groups to the metal–organic framework NU-1000 to improve its hydrogen storage capacity. We find that highly flexible alkane chains do not improve the hydrogen storage capacity in NU-1000 because they do not extend into the pores; however, rigid chains containing alkyne groups do increase the surface area and hydrogen storage capacity. Finally, we demonstrate that the deliverable capacity of hydrogen in NU-1000 can be increased from 40.0 to 45.3 g/L (at storage conditions of 100 bar and 77 K and desorption conditions of 5 bar and 160 K) by adding long, rigid alkyne chains into the pores.

Journal

Brazilian Journal of Chemical EngineeringSpringer Journals

Published: Nov 10, 2021

Keywords: Metal–organic frameworks; Hydrogen storage; Porous aromatic frameworks; Molecular simulation

References