Computer-aided prediction of structure and hydrogen storage properties of tetrakis(4-aminophenyl)silsesquioxane based covalent-organic frameworks |
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| Affiliation: | 1. College of Science, Henan University of Technology, Zhengzhou 450001, China;2. School of Physics Science, University of Jinan, Jinan 250022, China;1. National Research Centre “Kurchatov Institute”, 1, Kurchatov Sq., Moscow, 123182, Russia;2. National Research University “Moscow Power Engineering Institute”, 14, Krasnokazarmennaya St., Moscow, 111250, Russia;3. HySA Infrastructure Center of Competence, North-West University, Potchefstroom, 2520, South Africa;1. Chongqing Key Laboratory of Soft Condensed Matter Physics and Smart Materials, College of Physics, Chongqing University, Chongqing, 401331, China;2. College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing, 401331, China;3. State Key Laboratory for Mechanical Behavior of Materials, Xi''an Jiaotong University, Xi''an, 710049, China;1. Shandong Peninsula Engineering Research Center of Comprehensive Brine Utilization, Weifang University of Science and Technology, Shouguang, Weifang, 262700, China;2. School of Chemical Engineering and Light Industry, Guangdong University of Technology, Guangzhou, Guangdong, 510006, China;3. Key Laboratory of Fuel Cell Technology of Guangdong Province, Guangzhou 510640, China;4. Key Laboratory of Material Chemistry for Energy Conversion and Storage (Ministry of Education), Hubei Key Laboratory of Material Chemistry and Service Failure, School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology (HUST), 1037 Luoyu Road, Wuhan 430074, China;1. Institute of Physics of Materials AS CR, v.v.i., Zizkova 22, CZ-61662 Brno, EU, Czech Republic;2. CEITEC-Institute of Physics of Materials, AS CR, Zizkova 22, CZ-61662 Brno, EU, Czech Republic;3. CEITEC-Brno University of Technology, Purkynova 123, CZ-61662 Brno, EU, Czech Republic |
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| Abstract: | With the aid of computer simulation, we have designed four covalent-organic frameworks based on tetrakis(4-aminophenyl)silsesquioxane (taps-COFs) and their hydrogen storage properties were predicted with grand canonical Monte Carlo (GCMC) simulation. The structural parameters and physical properties were investigated after the geometrical optimization. The accessible surface for H2 molecule (5564.68–6754.78 m2/g) were estimated using the numerical Monte Carlo integration and the pore volume (4.06–10.74 cm3/g) was evaluated by the amounts of the containable nonadsorbing helium molecules at low pressures and room temperature. GCMC simulation reveals that at 77 K, taps COF1 has the highest gravimetric H2 adsorption capacity of 51.43 wt% and tapsCOF3 possesses the highest volumetric H2 adsorption capacity of 58.51 g/L. Excitedly, at room temperature of 298 K, the gravimetric hydrogen adsorption capacities of tapsCOF1 (8.58 wt%) and tapsCOF2 (8.20 wt%) have exceeded the target (5.5 wt%) of onboard hydrogen storage system for 2025 set by the U.S Department of Energy. |
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| Keywords: | Covalent-organic framework Topology-directed material design Hydrogen storage Grand canonical Monte Carlo simulation |
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