Development and screening of novel soft porous materials for hydrogen storage by molecular simulations

2015 Fiscal Year Final Research Report

• Project/Area Number: 26620060
• Research Category: Grant-in-Aid for Challenging Exploratory Research
• Allocation Type: Multi-year Fund
• Research Field: Functional solid state chemistry
• Research Institution: Kyoto University
• Principal Investigator: Tanaka Hideki 京都大学, 工学研究科, 講師 (80376368)
• Project Period (FY): 2014-04-01 – 2016-03-31
• 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.

Free Research Field

吸着工学