{"title":"单壁碳纳米管和SiNTs在水气转换反应中捕集CO2和分离H2的筛选","authors":"Xuan Peng","doi":"10.1016/j.nxmate.2025.101033","DOIUrl":null,"url":null,"abstract":"<div><div>The aim of this study was to screen single-walled CNTs and SiNTs suitable for CO<sub>2</sub> capture and H<sub>2</sub> 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 CO<sub>2</sub>/H<sub>2</sub> selectivity and CO<sub>2</sub> adsorption capacity. In SiNTs, (6,6) and (9,9) were considered the best choices due to their higher CO<sub>2</sub>/H<sub>2</sub> selectivity and CO<sub>2</sub> 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 CO<sub>2</sub> adsorption and mole fraction at low pressures. In conclusion, SiNTs have a clear advantage over CNTs in CO<sub>2</sub> capture and H<sub>2</sub> separation, offering new possibilities for future applications in carbon capture and hydrogen energy fields.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"9 ","pages":"Article 101033"},"PeriodicalIF":0.0000,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Screening of single-walled CNTs and SiNTs for CO2 capture and H2 separation via water-gas shift reaction\",\"authors\":\"Xuan Peng\",\"doi\":\"10.1016/j.nxmate.2025.101033\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The aim of this study was to screen single-walled CNTs and SiNTs suitable for CO<sub>2</sub> capture and H<sub>2</sub> 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 CO<sub>2</sub>/H<sub>2</sub> selectivity and CO<sub>2</sub> adsorption capacity. In SiNTs, (6,6) and (9,9) were considered the best choices due to their higher CO<sub>2</sub>/H<sub>2</sub> selectivity and CO<sub>2</sub> 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 CO<sub>2</sub> adsorption and mole fraction at low pressures. In conclusion, SiNTs have a clear advantage over CNTs in CO<sub>2</sub> capture and H<sub>2</sub> separation, offering new possibilities for future applications in carbon capture and hydrogen energy fields.</div></div>\",\"PeriodicalId\":100958,\"journal\":{\"name\":\"Next Materials\",\"volume\":\"9 \",\"pages\":\"Article 101033\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2025-08-05\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Next Materials\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2949822825005519\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Next Materials","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2949822825005519","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
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 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.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
