Regulation of competitive adsorption and reaction barriers for amine-based CO2 capture on metal-doped carbon nanotubes: molecular simulation and DFT study

Key Points

• The aim is to explore how metal-doped carbon nanotubes can improve CO2 capture efficiency with amine-based absorption.
• Utilized molecular simulation and density functional theory (DFT) to model interactions.
• Analyzed competitive adsorption of CO2 and amines on various metal-doped carbon nanotubes.
• Investigated reaction barriers for CO2 capture.
• Metal-doped carbon nanotubes showed increased adsorption efficiency compared to undoped counterparts.
• Lowered reaction barriers were observed, suggesting enhanced CO2 capture rates.
• The study identified optimal metal dopants for maximizing CO2 absorption.