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Computational design of tetrahedral silsesquioxane-based porous frameworks with diamond-like structure as hydrogen storage materials |
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| Authors: | Xiao-Dong Li Hong Zhang Yoshiyuki Miyamoto Yong-Jian Tang Chao-Yang Wang |
| Institution: | 1. College of Physical Science and Technology, Sichuan University, Chengdu, 610065, China 2. College of Science, Henan University of Technology, Zhengzhou, 450001, China 3. Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Central 2, 1-1-1 Umezono, Tsukuba, 305-8568, Ibaraki, Japan 4. Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang, 621900, China |
| 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. |
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