Adsorption and Diffusion of Hydrogen in Carbon Honeycomb
Carbon honeycomb has a nanoporous structure with good mechanical properties including strength. Here we investigate the adsorption and diffusion of hydrogen in carbon honeycomb via grand canonical Monte Carlo simulations and molecular dynamics simulations including strength. Based on the adsorption...
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| Format: | Article |
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MDPI AG
2020-02-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/10/2/344 |
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| author | Qin Qin Tingwei Sun Hanxiao Wang Pascal Brault Haojie An Lu Xie Qing Peng |
| author_facet | Qin Qin Tingwei Sun Hanxiao Wang Pascal Brault Haojie An Lu Xie Qing Peng |
| author_sort | Qin Qin |
| collection | DOAJ |
| description | Carbon honeycomb has a nanoporous structure with good mechanical properties including strength. Here we investigate the adsorption and diffusion of hydrogen in carbon honeycomb via grand canonical Monte Carlo simulations and molecular dynamics simulations including strength. Based on the adsorption simulations, molecular dynamics simulations are employed to study the effect of pressure and temperature for the adsorption and diffusion of hydrogen. To study the effect of pressure, we select the 0.1, 1, 5, 10, 15, and 20 bars. Meanwhile, we have studied the hydrogen storage capacities of the carbon honeycomb at 77 K, 153 K, 193 K, 253 K and 298 K. A high hydrogen adsorption of 4.36 wt.% is achieved at 77 K and 20 bars. The excellent mechanical properties of carbon honeycomb and its unique three-dimensional honeycomb microporous structure provide a strong guarantee for its application in practical engineering fields. |
| first_indexed | 2024-12-13T01:54:38Z |
| format | Article |
| id | doaj.art-db1e3fc4064c427ea2891ef87a1b867a |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-12-13T01:54:38Z |
| publishDate | 2020-02-01 |
| publisher | MDPI AG |
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| series | Nanomaterials |
| spelling | doaj.art-db1e3fc4064c427ea2891ef87a1b867a2022-12-22T00:03:26ZengMDPI AGNanomaterials2079-49912020-02-0110234410.3390/nano10020344nano10020344Adsorption and Diffusion of Hydrogen in Carbon HoneycombQin Qin0Tingwei Sun1Hanxiao Wang2Pascal Brault3Haojie An4Lu Xie5Qing Peng6School of Mechanical Engineering, University of Science and Technology Beijing, Beijing 100083, ChinaSchool of Mechanical Engineering, University of Science and Technology Beijing, Beijing 100083, ChinaReactor Engineering and Safety Research Center, China Nuclear Power Technology Research Institute Co., Ltd., Shenzhen 518031, ChinaGREMI UMR7344 CNRS, Université d’Orléans, BP6744, 45067 Orleans CEDEX 2, FranceSchool of Mechanical Engineering, University of Science and Technology Beijing, Beijing 100083, ChinaSchool of Mechanical Engineering, University of Science and Technology Beijing, Beijing 100083, ChinaPhysics Department, King Fahd University of Petroleum & Minerals, Dhahran 31261, Saudi ArabiaCarbon honeycomb has a nanoporous structure with good mechanical properties including strength. Here we investigate the adsorption and diffusion of hydrogen in carbon honeycomb via grand canonical Monte Carlo simulations and molecular dynamics simulations including strength. Based on the adsorption simulations, molecular dynamics simulations are employed to study the effect of pressure and temperature for the adsorption and diffusion of hydrogen. To study the effect of pressure, we select the 0.1, 1, 5, 10, 15, and 20 bars. Meanwhile, we have studied the hydrogen storage capacities of the carbon honeycomb at 77 K, 153 K, 193 K, 253 K and 298 K. A high hydrogen adsorption of 4.36 wt.% is achieved at 77 K and 20 bars. The excellent mechanical properties of carbon honeycomb and its unique three-dimensional honeycomb microporous structure provide a strong guarantee for its application in practical engineering fields.https://www.mdpi.com/2079-4991/10/2/344hydrogen adsorptioncarbon honeycombmolecular dynamicsgrand canonical monte carlo simulationspressuretemperature |
| spellingShingle | Qin Qin Tingwei Sun Hanxiao Wang Pascal Brault Haojie An Lu Xie Qing Peng Adsorption and Diffusion of Hydrogen in Carbon Honeycomb Nanomaterials hydrogen adsorption carbon honeycomb molecular dynamics grand canonical monte carlo simulations pressure temperature |
| title | Adsorption and Diffusion of Hydrogen in Carbon Honeycomb |
| title_full | Adsorption and Diffusion of Hydrogen in Carbon Honeycomb |
| title_fullStr | Adsorption and Diffusion of Hydrogen in Carbon Honeycomb |
| title_full_unstemmed | Adsorption and Diffusion of Hydrogen in Carbon Honeycomb |
| title_short | Adsorption and Diffusion of Hydrogen in Carbon Honeycomb |
| title_sort | adsorption and diffusion of hydrogen in carbon honeycomb |
| topic | hydrogen adsorption carbon honeycomb molecular dynamics grand canonical monte carlo simulations pressure temperature |
| url | https://www.mdpi.com/2079-4991/10/2/344 |
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