Development and screening of novel soft porous materials for hydrogen storage by molecular simulations
Project/Area Number |
26620060
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Research Category |
Grant-in-Aid for Challenging Exploratory Research
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Allocation Type | Multi-year Fund |
Research Field |
Functional solid state chemistry
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Research Institution | Kyoto University |
Principal Investigator |
Tanaka Hideki 京都大学, 工学研究科, 講師 (80376368)
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Project Period (FY) |
2014-04-01 – 2016-03-31
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Project Status |
Completed (Fiscal Year 2015)
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Budget Amount *help |
¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
Fiscal Year 2015: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2014: ¥3,250,000 (Direct Cost: ¥2,500,000、Indirect Cost: ¥750,000)
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Keywords | ゼオライト鋳型炭素 / 水素貯蔵 / 分子シミュレーション |
Outline of Final Research Achievements |
In silico synthesis of zeolite templated carbons (ZTCs) was performed by molecular dyanimics method, and seventeen ZTCs with a 3D carbon network were obtained from a large variety of zeolites. It was found by grand canonical Monte Carlo simulations that the hydrogen capacities of the ZTCs from FAU and BEA zeolites at 77 K (adsorption pressure: 100 bar, desorption pressure 1 bar) reach 2/3 of the liquid hydrogen density (1 bar, 20 K), which suggests that the ZTCs are promising for hydrogen storage.
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Report
(3 results)
Research Products
(20 results)
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[Journal Article] Metal–semiconductor transition like behavior of naphthalene-doped single wall carbon nanotube bundles2014
Author(s)
F. Khoerunnisa, A. Morelos-Gomez, H. Tanaka, T. Fujimori, D. Minami, R. Kukobat, T. Hayashi, S. Y. Hong, Y. C. Choi, M. Miyahara, M. Terrones, M. Endo, and K. Kaneko
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Journal Title
Faraday Discuss.
Volume: 173
Pages: 145-156
DOI
NAID
Related Report
Peer Reviewed
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