Speaker
Description
Nanotubes derived from emerging non hexagonal two dimensional carbon allotropes offer a chemically tunable alternative to conventional carbon nanotubes for gas capture and separation. Here we investigate the interaction of CO2 with nanotubes constructed from recently proposed carbon networks such as Tolanene and Pai graphene. Reactive molecular dynamics simulations are performed using the ReaxFF potential to capture adsorption, surface rehybridization, and possible chemical activation pathways beyond physisorption. We evaluate adsorption capacity and binding energetics as a function of time at T=300K, and correlate uptake with local curvature, ring topology, and the distribution of non hexagonal motifs along the tube wall. The simulations indicate that nanotubes derived from these emerging carbon allotropes exhibit a strong affinity for polar CO2, a molecule that typically interacts only weakly with pristine carbon surfaces. In several topologies we observe rapid adsorption and early saturation, with particularly fast uptake for pha-graphene based nanotubes, highlighting the role of non hexagonal ring motifs and curvature in creating high affinity adsorption sites. Overall, these results identify allotrope derived nanotubes as promising candidates for CO2 capture and motivate topology driven screening of nanostructured carbon materials for carbon management applications
