Structural Chemistry

, Volume 25, Issue 1, pp 177–185 | Cite as

Computational design of tetrahedral silsesquioxane-based porous frameworks with diamond-like structure as hydrogen storage materials

  • Xiao-Dong Li
  • Hong Zhang
  • Yoshiyuki Miyamoto
  • Yong-Jian Tang
  • Chao-Yang Wang
Original Research
First Online:
Received:
Accepted:

Abstract

A novel type of three-dimensional (3D) tetrahedral silsesquioxane-based porous frameworks (TSFs) with diamond-like structure was computationally designed using the density functional theory (DFT) and classical molecular mechanics (MM) calculations. The hydrogen adsorption and diffusion properties of these TSFs were evaluated by the methods of grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations. The results reveal that all designed materials possess extremely high porosity (87–93 %) and large H2 accessible surface areas (5,268–6,544 m2 g−1). Impressively, the GCMC simulation results demonstrate that at 77 K and 100 bar, TSF-2 has the highest gravimetric H2 capacity of 29.80 wt%, while TSF-1 has the highest volumetric H2 uptake of 65.32 g L−1. At the same time, the gravimetric H2 uptake of TSF-2 can reach up to 4.28 wt% at the room temperature. The extraordinary performances of these TSF materials in hydrogen storage made them enter the rank of the top hydrogen storage materials so far.

Keywords

Porous material Hydrogen storage Grand canonical Monte Carlo Self-diffusivity 
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Notes

Acknowledgments

H. Zhang acknowledges financial support from the National Natural Science Foundation of China (NSFC. Grant No. 11074176 and NSAF. Grant No. 10976019) and the support from Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20100181110080). X.L. Cheng acknowledges financial support from the National Natural Science Foundation of China (NSAF. Grant No.11176020). The computational resources utilized in this research were provided by Shanghai Supercomputer Center.

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Copyright information

© Springer Science+Business Media New York 2013

Authors and Affiliations

  • Xiao-Dong Li
    • 1
    • 2
  • Hong Zhang
    • 1
  • Yoshiyuki Miyamoto
    • 3
  • Yong-Jian Tang
    • 4
  • Chao-Yang Wang
    • 4
  1. 1.College of Physical Science and Technology, Sichuan UniversityChengduChina
  2. 2.College of Science, Henan University of TechnologyZhengzhouChina
  3. 3.Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology (AIST)TsukubaJapan
  4. 4.Research Center of Laser Fusion, China Academy of Engineering PhysicsMianyangChina

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