Molecular simulation on carbon dioxide capture performance for carbons doped with various elements
Among the different types of CO2 capture technologies for post-combustion, sorption CO2 capture technology with carbon-based sorbents have been extensively explored with the purpose of enhancing their sorption performance by doping hetero elements due to the rapid reaction kinetics and low costs. He...
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KeAi Communications Co., Ltd.
2023-06-01
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| Series: | Energy Storage and Saving |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2772683523000067 |
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| author | Chen Zhang Yiheng Zhang Tingyu Su Bingzhi Yuan Xinqi Zhang Liwei Wang Yongqiang Tian Jiawang Wang |
| author_facet | Chen Zhang Yiheng Zhang Tingyu Su Bingzhi Yuan Xinqi Zhang Liwei Wang Yongqiang Tian Jiawang Wang |
| author_sort | Chen Zhang |
| collection | DOAJ |
| description | Among the different types of CO2 capture technologies for post-combustion, sorption CO2 capture technology with carbon-based sorbents have been extensively explored with the purpose of enhancing their sorption performance by doping hetero elements due to the rapid reaction kinetics and low costs. Herein, sorption capacity and selectivity for CO2 and N2 on carbon-based sorbents doped with elements such as nitrogen, sulfur, phosphorus, and boron, are evaluated and compared using the grand canonical Monte Carlo (GCMC) method, the universal force field (UFF), and transferable potentials for phase equilibria (TraPPE). The sorption capacities of N-doped porous carbons (PCs) at 50 °C were 76.1%, 70.7%, 50.6%, and 35.7% higher than those of pure PCs, S-doped PCs, P-doped PCs, and B-doped PCs, respectively. Its sorption selectivity at 50 °C was approximately 14.0, nearly twice that of pure PCs or other hetero-element-doped PCs. The N-doped PCs showed the largest sorption heat at 50 °C among all the PCs, approximately 20.6 kJ·mol−1, which was 9.7%−25.5% higher than that of the pure PCs under post-combustion conditions. Additionally, with the product purity of 41.7 vol.%−75.9 vol.% for vacuum pressure swing sorption, and 53.4 vol.%−83.6 vol.% for temperature swing sorption, the latter is more suitable for post-combustion conditions than pressure-swing sorption. |
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| id | doaj.art-7fe30a0ec0bf4b078239286e0b963c68 |
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| issn | 2772-6835 |
| language | English |
| last_indexed | 2024-03-12T21:36:33Z |
| publishDate | 2023-06-01 |
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| series | Energy Storage and Saving |
| spelling | doaj.art-7fe30a0ec0bf4b078239286e0b963c682023-07-27T06:00:12ZengKeAi Communications Co., Ltd.Energy Storage and Saving2772-68352023-06-0122435441Molecular simulation on carbon dioxide capture performance for carbons doped with various elementsChen Zhang0Yiheng Zhang1Tingyu Su2Bingzhi Yuan3Xinqi Zhang4Liwei Wang5Yongqiang Tian6Jiawang Wang7Institute of Refrigeration and Cryogenics, Key Laboratory of Power Machinery and Engineering of MOE, Shanghai Jiao Tong University, Shanghai, 200240, ChinaInstitute of Refrigeration and Cryogenics, Key Laboratory of Power Machinery and Engineering of MOE, Shanghai Jiao Tong University, Shanghai, 200240, ChinaInstitute of Refrigeration and Cryogenics, Key Laboratory of Power Machinery and Engineering of MOE, Shanghai Jiao Tong University, Shanghai, 200240, China; China-UK Low Carbon College, Shanghai Jiao Tong University, Shanghai, 201306, ChinaInstitute of Refrigeration and Cryogenics, Key Laboratory of Power Machinery and Engineering of MOE, Shanghai Jiao Tong University, Shanghai, 200240, ChinaInstitute of Refrigeration and Cryogenics, Key Laboratory of Power Machinery and Engineering of MOE, Shanghai Jiao Tong University, Shanghai, 200240, China; China-UK Low Carbon College, Shanghai Jiao Tong University, Shanghai, 201306, ChinaInstitute of Refrigeration and Cryogenics, Key Laboratory of Power Machinery and Engineering of MOE, Shanghai Jiao Tong University, Shanghai, 200240, China; Corresponding author.College of Smart Energy, Shanghai Jiao Tong University, Shanghai, 200240, China; SPIC Xinjiang Energy Chemical CO., LTD., Urumqi, 830000, ChinaSPIC Xinjiang Wucaiwan Power Generation Co., LTD., Changji, Xinjiang Uygur Autonomous Region, 831100, ChinaAmong the different types of CO2 capture technologies for post-combustion, sorption CO2 capture technology with carbon-based sorbents have been extensively explored with the purpose of enhancing their sorption performance by doping hetero elements due to the rapid reaction kinetics and low costs. Herein, sorption capacity and selectivity for CO2 and N2 on carbon-based sorbents doped with elements such as nitrogen, sulfur, phosphorus, and boron, are evaluated and compared using the grand canonical Monte Carlo (GCMC) method, the universal force field (UFF), and transferable potentials for phase equilibria (TraPPE). The sorption capacities of N-doped porous carbons (PCs) at 50 °C were 76.1%, 70.7%, 50.6%, and 35.7% higher than those of pure PCs, S-doped PCs, P-doped PCs, and B-doped PCs, respectively. Its sorption selectivity at 50 °C was approximately 14.0, nearly twice that of pure PCs or other hetero-element-doped PCs. The N-doped PCs showed the largest sorption heat at 50 °C among all the PCs, approximately 20.6 kJ·mol−1, which was 9.7%−25.5% higher than that of the pure PCs under post-combustion conditions. Additionally, with the product purity of 41.7 vol.%−75.9 vol.% for vacuum pressure swing sorption, and 53.4 vol.%−83.6 vol.% for temperature swing sorption, the latter is more suitable for post-combustion conditions than pressure-swing sorption.http://www.sciencedirect.com/science/article/pii/S2772683523000067Carbon dioxide capturePost-combustionActive carbonMolecular simulationGrand canonical Monte Carlo (GCMC) |
| spellingShingle | Chen Zhang Yiheng Zhang Tingyu Su Bingzhi Yuan Xinqi Zhang Liwei Wang Yongqiang Tian Jiawang Wang Molecular simulation on carbon dioxide capture performance for carbons doped with various elements Energy Storage and Saving Carbon dioxide capture Post-combustion Active carbon Molecular simulation Grand canonical Monte Carlo (GCMC) |
| title | Molecular simulation on carbon dioxide capture performance for carbons doped with various elements |
| title_full | Molecular simulation on carbon dioxide capture performance for carbons doped with various elements |
| title_fullStr | Molecular simulation on carbon dioxide capture performance for carbons doped with various elements |
| title_full_unstemmed | Molecular simulation on carbon dioxide capture performance for carbons doped with various elements |
| title_short | Molecular simulation on carbon dioxide capture performance for carbons doped with various elements |
| title_sort | molecular simulation on carbon dioxide capture performance for carbons doped with various elements |
| topic | Carbon dioxide capture Post-combustion Active carbon Molecular simulation Grand canonical Monte Carlo (GCMC) |
| url | http://www.sciencedirect.com/science/article/pii/S2772683523000067 |
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