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Issue 47, 2014
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Design of 3D 1,3,5,7-tetraphenyladamantane-based covalent organic frameworks as hydrogen storage materials

Xiao-Dong Li,*a  Jing-Hua Guo,b  Hong Zhang,*c  Xin-Lu Chengd  and  Xiu-Ying Liua 
Author affiliations

* Corresponding authors

a College of Science, Henan University of Technology, Zhengzhou 450001, China
E-mail: dragoninstream@gmail.com

b School of Physics Science, University of Jinan, Jinan 250022, China

c College of Physical Science and Technology, Sichuan University, Chengdu 610065, China
E-mail: hongzhang@scu.edu.cn

d The Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

Abstract

A new type of 1,3,5,7-tetraphenyladamantane-based covalent organic framework (adm-COF) was designed under the ctn and bor net topology with the method of molecular mechanics. The computed results reveal that all four designed adm-COFs exhibit extremely high porosity (86–95%) and large H2 accessible surface area (5967–6709 m2 g−1). The grand canonical Monte Carlo method was employed to simulate the adsorption isotherms of H2 gas in these adm-COFs at 77 K and 298 K. The simulated results indicate that, at 77 K and 100 bar, adm-COF-4 has the highest gravimetric H2 adsorption capacity of 38.36 wt%, while adm-COF-1 has the highest volumetric H2 adsorption capacity of 60.71 g L−1. Impressively, the gravimetric H2 adsorption capacity of adm-COF-1 can reach up to 5.81 wt% under 100 bar at room temperature, which is very close to the criterion of 6 wt% for the practical application of hydrogen at room temperature set by the U.S. Department of Energy. In addition, possible schemes for synthesizing these adm-COFs have been proposed.

Graphical abstract: Design of 3D 1,3,5,7-tetraphenyladamantane-based covalent organic frameworks as hydrogen storage materials

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Publication details

The article was received on 03 Apr 2014, accepted on 13 May 2014 and first published on 13 May 2014


Article type: Paper
DOI: 10.1039/C4RA02988G
Author version available: Download Author version (PDF)
Citation: RSC Adv., 2014,4, 24526-24532
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    Design of 3D 1,3,5,7-tetraphenyladamantane-based covalent organic frameworks as hydrogen storage materials

    X. Li, J. Guo, H. Zhang, X. Cheng and X. Liu, RSC Adv., 2014, 4, 24526
    DOI: 10.1039/C4RA02988G

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