Nitrogen Adsorption on Double-Walled Carbon Nanotube at Different Temperatures: Mechanistic Insights from Molecular Dynamics Simulations

Abstract

Nitrogen-adsorbing carbon nanotubes have received considerable attention in the field of materials science due to their unique properties and potential applications. In particular, nitrogen-adsorbed double-walled carbon nanotubes (DWNTs) can exhibit a wide range of tunable electronic and optoelectronic properties. In this study, the effect of different temperatures (i.e., 300, 600, and 900 K) of DWNT on nitrogen adsorption is investigated through molecular dynamics simulations using the ReaxFF potential. The simulation results show a good nitrogen storage capacity of DWNT, particularly at 600 K, reaching a maximum gravimetric density of 12.4 wt%. This study contributes to a better understanding of the mechanisms governing nitrogen adsorption onto DWNTs at different temperatures.

Keywords

• double-walled carbon nanotube
• nitrogen adsorption
• reactive molecular dynamics