Screening of single-walled CNTs and SiNTs for CO2 capture and H2 separation via water-gas shift reaction
The aim of this study was to screen single-walled CNTs and SiNTs suitable for CO2 capture and H2 separation in the water-gas shift (WGS) reaction. Simulation analysis of 787 CNTs and 787 SiNTs reveals that nanotube radius plays a critical role in determining CO₂/H₂ selectivity and CO equilibrium con...
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Elsevier
2025-10-01
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| Series: | Next Materials |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2949822825005519 |
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| author | Xuan Peng |
| author_facet | Xuan Peng |
| author_sort | Xuan Peng |
| collection | DOAJ |
| description | The aim of this study was to screen single-walled CNTs and SiNTs suitable for CO2 capture and H2 separation in the water-gas shift (WGS) reaction. Simulation analysis of 787 CNTs and 787 SiNTs reveals that nanotube radius plays a critical role in determining CO₂/H₂ selectivity and CO equilibrium conversion. Among CNTs, (10,10) and (15,9) demonstrated the best CO2/H2 selectivity and CO2 adsorption capacity. In SiNTs, (6,6) and (9,9) were considered the best choices due to their higher CO2/H2 selectivity and CO2 adsorption capacity. SiNTs showed stronger gas adsorption capabilities and higher selectivity compared to CNTs, mainly attributed to their unique structural characteristics. Furthermore, changes in pressure significantly affected the reaction conditions within the nanotubes, especially the changes in CO2 adsorption and mole fraction at low pressures. In conclusion, SiNTs have a clear advantage over CNTs in CO2 capture and H2 separation, offering new possibilities for future applications in carbon capture and hydrogen energy fields. |
| format | Article |
| id | doaj-art-c65bfa2e07d34cfba78c9afd2040cc51 |
| institution | Kabale University |
| issn | 2949-8228 |
| language | English |
| publishDate | 2025-10-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Next Materials |
| spelling | doaj-art-c65bfa2e07d34cfba78c9afd2040cc512025-08-20T04:00:32ZengElsevierNext Materials2949-82282025-10-01910103310.1016/j.nxmate.2025.101033Screening of single-walled CNTs and SiNTs for CO2 capture and H2 separation via water-gas shift reactionXuan Peng0Nanoworld Discovery Studio, Apex 27523, United StatesThe aim of this study was to screen single-walled CNTs and SiNTs suitable for CO2 capture and H2 separation in the water-gas shift (WGS) reaction. Simulation analysis of 787 CNTs and 787 SiNTs reveals that nanotube radius plays a critical role in determining CO₂/H₂ selectivity and CO equilibrium conversion. Among CNTs, (10,10) and (15,9) demonstrated the best CO2/H2 selectivity and CO2 adsorption capacity. In SiNTs, (6,6) and (9,9) were considered the best choices due to their higher CO2/H2 selectivity and CO2 adsorption capacity. SiNTs showed stronger gas adsorption capabilities and higher selectivity compared to CNTs, mainly attributed to their unique structural characteristics. Furthermore, changes in pressure significantly affected the reaction conditions within the nanotubes, especially the changes in CO2 adsorption and mole fraction at low pressures. In conclusion, SiNTs have a clear advantage over CNTs in CO2 capture and H2 separation, offering new possibilities for future applications in carbon capture and hydrogen energy fields.http://www.sciencedirect.com/science/article/pii/S2949822825005519Water-gas shift reactionSingle-walled nanotubesMolecular simulationReactive Monte Carlo |
| spellingShingle | Xuan Peng Screening of single-walled CNTs and SiNTs for CO2 capture and H2 separation via water-gas shift reaction Next Materials Water-gas shift reaction Single-walled nanotubes Molecular simulation Reactive Monte Carlo |
| title | Screening of single-walled CNTs and SiNTs for CO2 capture and H2 separation via water-gas shift reaction |
| title_full | Screening of single-walled CNTs and SiNTs for CO2 capture and H2 separation via water-gas shift reaction |
| title_fullStr | Screening of single-walled CNTs and SiNTs for CO2 capture and H2 separation via water-gas shift reaction |
| title_full_unstemmed | Screening of single-walled CNTs and SiNTs for CO2 capture and H2 separation via water-gas shift reaction |
| title_short | Screening of single-walled CNTs and SiNTs for CO2 capture and H2 separation via water-gas shift reaction |
| title_sort | screening of single walled cnts and sints for co2 capture and h2 separation via water gas shift reaction |
| topic | Water-gas shift reaction Single-walled nanotubes Molecular simulation Reactive Monte Carlo |
| url | http://www.sciencedirect.com/science/article/pii/S2949822825005519 |
| work_keys_str_mv | AT xuanpeng screeningofsinglewalledcntsandsintsforco2captureandh2separationviawatergasshiftreaction |