skip to main content

DOE PAGESDOE PAGES

Title: Materials genome in action: Identifying the performance limits of physical hydrogen storage

The Materials Genome is in action: the molecular codes for millions of materials have been sequenced, predictive models have been developed, and now the challenge of hydrogen storage is targeted. Renewably generated hydrogen is an attractive transportation fuel with zero carbon emissions, but its storage remains a significant challenge. Nanoporous adsorbents have shown promising physical adsorption of hydrogen approaching targeted capacities, but the scope of studies has remained limited. Here the Nanoporous Materials Genome, containing over 850 000 materials, is analyzed with a variety of computational tools to explore the limits of hydrogen storage. Optimal features that maximize net capacity at room temperature include pore sizes of around 6 Å and void fractions of 0.1, while at cryogenic temperatures pore sizes of 10 Å and void fractions of 0.5 are optimal. Finally, our top candidates are found to be commercially attractive as “cryo-adsorbents”, with promising storage capacities at 77 K and 100 bar with 30% enhancement to 40 g/L, a promising alternative to liquefaction at 20 K and compression at 700 bar.
Authors:
ORCiD logo [1] ;  [2] ;  [3] ;  [3] ;  [2] ;  [1] ;  [4] ;  [5] ; ORCiD logo [6] ;  [7] ; ORCiD logo [8]
  1. Commonwealth Scientific and Industrial Research Organization, Victoria (Australia)
  2. Univ. of California, Berkeley, CA (United States)
  3. Korea Advanced Institute of Science and Technology, Daejeon (Korea)
  4. Defence Science and Technology Group, Fishermans Bend, VIC (Australia); Monash Univ., Clayton, VIC (Australia)
  5. Commonwealth Scientific and Industrial Research Organization, Victoria (Australia); Monash Univ., Clayton, VIC (Australia)
  6. Commonwealth Scientific and Industrial Research Organization, Victoria (Australia); Monash Institute of Pharmaceutical Science, Parkville, VIC (Australia); Latrobe Institute for Molecular Science, Bundoora, VIC (Australia); Flinders Univ., South Australia (Australia)
  7. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  8. Univ. of California, Berkeley, CA (United States); Ecole Polytechnique Federale de Lausanne (EPFL), Sion (Switzerland)
Publication Date:
Grant/Contract Number:
SC0001015; AC02-05CH11231
Type:
Published Article
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 29; Journal Issue: 7; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Research Org:
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1347042
Alternate Identifier(s):
OSTI ID: 1351897; OSTI ID: 1409434