|
Abstract
|
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.
|