Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage
Abstract
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. 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:
-
[1];
[4];
[6]
- Future Industries, Commonwealth Scientific and Industrial Research Organisation, Private Bag 10, Clayton Soutth MDC, Victoria 3169, Australia
- Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, 291 Daehak-ro Yuseong-gu, Daejeon, 305-701, Korea
- Power & Energy Systems, Maritime Division, Defence Science and Technology Group, Department of Defence, 506 Lorimer Street, Fishermans Bend, Victoria 3207, Australia
- Future Industries, Commonwealth Scientific and Industrial Research Organisation, Private Bag 10, Clayton Soutth MDC, Victoria 3169, Australia, Monash Institute of Pharmaceutical Sciences, 381 Royal Parade, Parkville, Victoria 3052, Australia, Latrobe Institute for Molecular Science, Bundoora, Victoria 3046, Australia, School of Chemical and Physical Sciences, Flinders University, Bedford Park, South Australia 5042, Australia
- Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720-8139, United States
- Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Valais, Rue de l’Industrie 17, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1950 Sion, Switzerland
- Publication Date:
- Research Org.:
- Univ. of California, Berkeley, CA (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1347042
- Alternate Identifier(s):
- OSTI ID: 1351897; OSTI ID: 1409434
- Grant/Contract Number:
- SC0001015; AC02-05CH11231
- Resource Type:
- Published Article
- Journal Name:
- Chemistry of Materials
- Additional Journal Information:
- Journal Name: Chemistry of Materials Journal Volume: 29 Journal Issue: 7; Journal ID: ISSN 0897-4756
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Thornton, Aaron W., Simon, Cory M., Kim, Jihan, Kwon, Ohmin, Deeg, Kathryn S., Konstas, Kristina, Pas, Steven J., Hill, Matthew R., Winkler, David A., Haranczyk, Maciej, and Smit, Berend. Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage. United States: N. p., 2017.
Web. doi:10.1021/acs.chemmater.6b04933.
Thornton, Aaron W., Simon, Cory M., Kim, Jihan, Kwon, Ohmin, Deeg, Kathryn S., Konstas, Kristina, Pas, Steven J., Hill, Matthew R., Winkler, David A., Haranczyk, Maciej, & Smit, Berend. Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage. United States. https://doi.org/10.1021/acs.chemmater.6b04933
Thornton, Aaron W., Simon, Cory M., Kim, Jihan, Kwon, Ohmin, Deeg, Kathryn S., Konstas, Kristina, Pas, Steven J., Hill, Matthew R., Winkler, David A., Haranczyk, Maciej, and Smit, Berend. Thu .
"Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage". United States. https://doi.org/10.1021/acs.chemmater.6b04933.
@article{osti_1347042,
title = {Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage},
author = {Thornton, Aaron W. and Simon, Cory M. and Kim, Jihan and Kwon, Ohmin and Deeg, Kathryn S. and Konstas, Kristina and Pas, Steven J. and Hill, Matthew R. and Winkler, David A. and Haranczyk, Maciej and Smit, Berend},
abstractNote = {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. 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.},
doi = {10.1021/acs.chemmater.6b04933},
journal = {Chemistry of Materials},
number = 7,
volume = 29,
place = {United States},
year = {Thu Mar 16 00:00:00 EDT 2017},
month = {Thu Mar 16 00:00:00 EDT 2017}
}
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https://doi.org/10.1021/acs.chemmater.6b04933
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