Understanding hydrogen adsorption performance of lithium-doped MIL-101(Cr) by molecular simulations: Effects of lithium distribution |
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| Affiliation: | 1. School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan, 430074, China;2. Shenzhen Research Institute of Huazhong University of Science and Technology, Shenzhen, 518057, China;1. Department of Metallurgical and Materials Engineering, IIT Madras, JAML, Chennai, 600036, TN, India;2. Department of Materials Science and Metallurgical Engineering, IIT Hyderabad, Kandi, 502285, TS, India;1. Department of Metallurgical and Materials Engineering, Karadeniz Technical University, 61040, Trabzon, Turkey;2. Department of Metallurgical and Materials Engineering, Gaziantep University, 27310, Gaziantep, Turkey;3. Laboratory for Nuclear and Plasma Physics, Vinča Institute of Nuclear Sciences, University of Belgrade, 11000 Belgrade, Serbia;4. Center of Excellence for Hydrogen and Renewable Energy Convince, Vinča Institute of Nuclear Sciences, University of Belgrade, POB 522, 11001 Belgrade, Serbia;1. Laboratory of Materials and Application to the Environment, Faculty of Chemistry (USTHB), BP 32, 16111, Algiers, Algeria;2. Laboratory of Storage and Valorization of Renewable, Faculty of Chemistry (USTHB), BP 32, 16111, Algiers, Algeria;3. Université François-Rabelais de Tours, GREMAN UMR 7347 CNRS, IUT de Blois 15 Rue de la Chocolaterie, CS 2903, BP41029, Blois Cedex, France;1. Department of Materials Science and Engineering, University of Connecticut, Storrs, CT, 06269, USA;2. Department of Mechanical Engineering, Kennesaw State University, Marietta, GA, 30060, USA;3. Nissan Motor Co., Ltd., Yokosuka, Kanagawa, Japan;4. Nissan Technical Center North America, Farmington Hills, MI, 4833, USA |
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| Abstract: | Metal-organic frameworks (MOFs) have been recognized as one of the most compelling physical adsorption hydrogen storage materials owing to their ultrahigh surface area and excellent hydrogen adsorption performance. In order to further improve their hydrogen adsorption performance, lithium doping is an effective approach to increase the number of hydrogen adsorption sites as well as enhance the interaction strength towards hydrogen molecules according to grand canonical Monte Carlo(GCMC) simulations. However, in previous simulation studies, lithium ions were commonly assumed to be randomly distributed in MOF frameworks. In fact, the lithium-doped MOFs were prepared by immersing MOFs in a lithium salt solution and then drying them under high temperatures, in which the distribution of Li+ in MOF frameworks is elusive. In this work, the lithium-doped MIL-101 models (i.e., Immersion model) with varying lithium contents were constructed according to experimental operation and their hydrogen adsorption performance from GCMC simulations was also investigated in comparison with the equivalent models with randomly distributed lithium ions (i.e., Random model). It is found that in contrast to the uniform distribution of lithium ions in Random model, the accumulation of lithium ions was inspected in Immersion models especially at high loadings, leading to the reduced pore size. On the contrary, the hydrogen adsorption capacities of Immersion models are significantly improved owing to the enhanced interaction strength with hydrogen molecules resulting from the reduced pore size and the strengthened charged-induced dipole interaction. |
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| Keywords: | Hydrogen adsorption Metal-organic frameworks Molecular simulation Lithium distribution Aggregation |
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