journal contribution
posted on 2023-04-19, 06:14 authored by AW Thornton, CM Simon, J Kim, O Kwon, KS Deeg, K Konstas, SJ Pas, MR Hill, David WinklerDavid Winkler, M Haranczyk, B Smit 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.
Funding
A.W.T. acknowledges the support from the CSIRO Computational & Simulations Sciences and the Julius Award. M. Haranczyk gratefully acknowledges research support from the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office, under Contract No. DE-AC02-05CH11231. B.S. and C.S. are supported by the Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center funded by the U.S. DOE, Office of Science, Office of Basic Energy Sciences, under Award No. DE-SC0001015. B.S. received funding from the European Research Council under the European Union’s Seventh Framework Programme (FP/2007-2013)/ERC Grant Agreement No. 666983 (MaGic). K.D. acknowledges support from NSF Graduate Research Fellowships. J.K. and B.S. acknowledge support of the Korean-Swiss Science and Technology Programme (KSSTP) grant number 162130 of the Swiss National Science Foundation (SNSF). This research was also supported by the International Research & Development Program of National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT & Future Planning (Grant number: 2015K1A3A1A14003244).
History
Publication Date
2017-04-11Journal
Chemistry of MaterialsVolume
29Issue
7Pagination
11p. (p. 2844-2854)Publisher
American Chemical SocietyISSN
0897-4756Rights Statement
Copyright © 2017 American Chemical Society. This is an open access article published under an ACS AuthorChoice License (https://pubs.acs.org/page/policy/authorchoice_termsofuse.html), which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
