Citation: WU Xuan-Jun, ZHAO Peng, FANG Ji-Min, WANG Jie, LIU Bao-Shun, CAI Wei-Quan. Simulation on the Hydrogen Storage Properties of New Doping Porous Aromatic Frameworks[J]. Acta Physico-Chimica Sinica, ;2014, 30(11): 2043-2054. doi: 10.3866/PKU.WHXB201409222 shu

Simulation on the Hydrogen Storage Properties of New Doping Porous Aromatic Frameworks

WU Xuan-Jun ^1, ,
ZHAO Peng ¹ ,
FANG Ji-Min ² ,
WANG Jie ² ,
LIU Bao-Shun ³ ,
CAI Wei-Quan ^1,3,

1.
1. School of Chemistry, Chemical Engineering and Life Sciences, Wuhan University of Technology, Wuhan 430070, P. R. China;
2. College of Natural Resources and Environmental Engineering, Wuhan University of Technology, Wuhan 430070, P. R. China;
3. State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070, P. R. China

Received Date: 31 July 2014
Available Online: 22 September 2014
Fund Project: 湖北省自然科学基金(2013CFB344) (2013CFB344) 国家自然科学基金(51272201) (51272201) 教育部新世纪优秀人才支持计划(NCET-13-0942) (NCET-13-0942)武汉理工大学中央高校基本科研业务费专项资金(2013-II-014, 201410497039)资助项目 (2013-II-014, 201410497039)

Several new porous aromatic frameworks (PAFs) were designed by Li doping or B substitution based on the PAF-301 molecular model. The hydrogen storage capacities of these materials were investigated using quantum mechanics and molecular mechanics methods. First, the binding energies between H₂ and the different molecular fragments were calculated using quantum mechanics, and the atomic charge distributions of the molecular fragments were calculated by the density-derived electrostatic and chemical charge (DDEC) method. Then, the adsorption equilibrium properties of H₂ on the different PAFs were calculated at 77 and 298 K using grand canonical Monte Carlo (GCMC) simulations. The results indicate that the binding energy between H₂ and benzene without Li doping is poor, while the binding energies between H₂ and Li-doped six-member rings are improved. Li atoms doped into the benzene ring result in higher positive charges, and the electronegativity of the original carbon atoms in the benzene ring increase after its two carbon atoms are replaced with two boron atoms. Among these new materials, PAF-301Li has the highest hydrogen storage capacity at 77 K, while PAF-C₄B₂H₄-Li₂-Si and PAF-C₄B₂H₄-Li₂-Ge have better hydrogen storage capacities at room temperature than at 77 K. However, the hydrogen storage capacities of these various materials at room temperature are far below the capacities at cryogenic temperature. The preferential adsorption sites for H₂ on the PAFs at 77 K were analyzed through the potential energy surfaces and mass center density distribution of the adsorption equilibrium. It was found that there are four obvious high-density adsorption regions in the frameworks of PAF-301 and PAF-301Li because of their wide low-energy regions in the crystal center, while there are only two distinct high-density adsorption regions in the other three PAFs because of their narrow low-energy regions in the unit cell center.
- Porous aromatic framework,
- Doping,
- Hydrogen storage,
- Atomic charge,
- Molecular simulation
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