مشخصات پژوهش

In this study, dispersion-corrected density functional theory calculations are utilized to examine the possibility of storing CH 4 on BC3 nanotubes (BC3NTs) decorated with Sc or Y atoms. To assess metal binding, electronic characteristics, and CH 4 adsorption capability, the adsorption energies, electron density difference maps, and charge-transfer values are obtained. According to our calculations, the (8,0) BC3NT functionalized with Sc and Y atoms has a maximum gravimetric density of 21.6 and 18.9 wt% for storing CH 4 molecules, respectively. The modified van’t Hoff equation is used to evaluate the temperature and pressure stability of CH 4 adsorbed structures. The curvature effects have been found to play an important role in the CH 4 adsorption on the functionalized BC3NTs, and the BC3NTs with a large curvature are likely more suitable for storing CH 4 mole­ cules. The results suggest Sc or Y functionalized BC3NTs can be regarded as novel materials for capturing and storing of CH 4 molecules at ambient temperature and pressure.