Key points are not available for this paper at this time.
The aim of this study was to screen single-walled CNTs and SiNTs suitable for CO 2 capture and H 2 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 2 /H 2 selectivity and CO 2 adsorption capacity. In SiNTs, (6,6) and (9,9) were considered the best choices due to their higher CO 2 /H 2 selectivity and CO 2 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 2 adsorption and mole fraction at low pressures. In conclusion, SiNTs have a clear advantage over CNTs in CO 2 capture and H 2 separation, offering new possibilities for future applications in carbon capture and hydrogen energy fields.
Xuan Peng (Wed,) studied this question.