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

Content Provider	Springer Nature Link
Author	Li, Xiao Dong Zhang, Hong Miyamoto, Yoshiyuki Tang, Yong Jian Wang, Chao Yang
Copyright Year	2013
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 H$_{2}$ accessible surface areas (5,268–6,544 m$^{2}$ g$^{−1}$). Impressively, the GCMC simulation results demonstrate that at 77 K and 100 bar, TSF-2 has the highest gravimetric H$_{2}$ capacity of 29.80 wt%, while TSF-1 has the highest volumetric H$_{2}$ uptake of 65.32 g L$^{−1}$. At the same time, the gravimetric H$_{2}$ 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.
Starting Page	177
Ending Page	185
Page Count	9
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	25
Issue Number	1
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2013-04-10
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Porous material Hydrogen storage Grand canonical Monte Carlo Self-diffusivity Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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