Theoretical study of adsorption of C1-C3 alkoxides on various cap-ended and open-ended armchair (5,5) single-walled carbon nanotubes

Adsorption of methoxide, ethoxide and n-propoxide ions on perfect and Stone-Wales defect armchair (5,5) single-walled carbon nanotubes (SWCNTs) of cap-ended C80, C120, open-ended C80H20 and C120H20 were investigated using two different models. The energetics and thermodynamic properties of adsorption reactions on these SWCNTs were obtained. In the relative alkoxides adsorption on either perfect or Stone-Wales defect of either cap-ended or open-ended (5,5) SWCNTs and their protonated forms are in order: methoxide > ethoxide > n-propoxide. The open-ended SWCNT system, stabilities of alkoxides adsorbed on perfect tubes are more stable than on Stone-Wales defect tubes.