In this study, dispersion-corrected density functional theory calculations are utilized to examine the possibility of storing CH4 on BC3 nanotubes (BC3NTs) decorated with Sc or Y atoms. To assess metal binding, electronic characteristics, and CH4 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 CH4 molecules, respectively. The modified van’t Hoff equation is used to evaluate the temperature and pressure stability of CH4 adsorbed structures. The curvature effects have been found to play an important role in the CH4 adsorption on the functionalized BC3NTs, and the BC3NTs with a large curvature are likely more suitable for storing CH4 mole- cules. The results suggest Sc or Y functionalized BC3NTs can be regarded as novel materials for capturing and storing of CH4 molecules at ambient temperature and pressure.
