Applying design principles to improve hydrogen storage capacity in nanoporous materials

Bobbitt, N. Scott; Li, Eric; Snurr, Randall Q.

doi:10.1007/s43153-021-00177-4

Applying design principles to improve hydrogen storage capacity in nanoporous materials

Journal Article · Wed Nov 10 00:00:00 EST 2021 · Brazilian Journal of Chemical Engineering

DOI:https://doi.org/10.1007/s43153-021-00177-4· OSTI ID:1834146

^[1]; Li, Eric ^[2]; ^[2]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Northwestern Univ., Evanston, IL (United States)

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. Here, 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.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: EE0008816; NA0003525

OSTI ID:: 1834146

Report Number(s):: SAND--2021-14152J; 701404

Journal Information:: Brazilian Journal of Chemical Engineering, Journal Name: Brazilian Journal of Chemical Engineering Journal Issue: 4 Vol. 39; ISSN 0104-6632

Country of Publication:: United States

Language:: English

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Applying design principles to improve hydrogen storage capacity in nanoporous materials

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