Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage.

Autor: Thornton AW; Future Industries, Commonwealth Scientific and Industrial Research Organisation, Private Bag 10, Clayton Soutth MDC, Victoria 3169, Australia., Simon CM; Department of Chemical and Biomolecular Engineering and Department of Chemistry, University of California, Berkeley, California 94720-1462, United States., Kim J; Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, 291 Daehak-ro Yuseong-gu, Daejeon, 305-701, Korea., Kwon O; Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, 291 Daehak-ro Yuseong-gu, Daejeon, 305-701, Korea., Deeg KS; Department of Chemical and Biomolecular Engineering and Department of Chemistry, University of California, Berkeley, California 94720-1462, United States., Konstas K; Future Industries, Commonwealth Scientific and Industrial Research Organisation, Private Bag 10, Clayton Soutth MDC, Victoria 3169, Australia., Pas SJ; Power & Energy Systems, Maritime Division, Defence Science and Technology Group, Department of Defence, 506 Lorimer Street, Fishermans Bend, Victoria 3207, Australia.; School of Chemistry and Department of Chemical Engineering, Monash University, Clayton, Victoria 3800, Australia., Hill MR; Future Industries, Commonwealth Scientific and Industrial Research Organisation, Private Bag 10, Clayton Soutth MDC, Victoria 3169, Australia.; School of Chemistry and Department of Chemical Engineering, Monash University, Clayton, Victoria 3800, Australia., Winkler DA; 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., Haranczyk M; Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720-8139, United States., Smit B; Department of Chemical and Biomolecular Engineering and Department of Chemistry, University of California, Berkeley, California 94720-1462, United States.; Department of Chemical and Biomolecular Engineering and Department of Chemistry, University of California, Berkeley, California 94720-1462, 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.
Jazyk: angličtina
Zdroj: Chemistry of materials : a publication of the American Chemical Society [Chem Mater] 2017 Apr 11; Vol. 29 (7), pp. 2844-2854. Date of Electronic Publication: 2017 Mar 08.
DOI: 10.1021/acs.chemmater.6b04933
Abstrakt: 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.
Databáze: MEDLINE