Designs of fullerene-based frameworks for hydrogen storage

Authors

Yi Gao, Shanghai Institute of Applied PhysicsFollow
Xiaojun Wu, University of Science and Technology of ChinaFollow
Xiao Cheng Zeng, University of Nebraska-LincolnFollow

Date of this Version

2014

Citation

J. Mater. Chem. A, 2014, 2, 5910; DOI: 10.1039/c3ta13426a

Abstract

Two types of hybrid metallofullerene framework are theoretically designed, and their structural stabilities are examined using the density functional theory (DFT) computation. Both frameworks are constructed by connecting exohedral metallofullerene nodes with conjugated organic linkers, akin to the common metal–organic framework (MOF). The DFT calculations suggest that hydrogen molecules can be adsorbed in the frameworks with the hydrogen binding energies ranging from 0.15–0.50 eV, satisfying the optimal adsorption condition for hydrogen storage. Moreover, our computation suggests that the frameworks can entail molecular H₂ binding in the range of 8.0–9.2 wt%, meeting the Department of Energy (DOE) target of 2010 or 2015.