Theory of chemisorptions of hydroxide and C1-C3 alkoxides on single-walled carbon nanotubes

Abstract

The adsorptions of proton and hydroxide on the perfect and defect armchair (5,5) single-walled carbon nanotubes (SWCNTs) of cap-ended C[subscript 80], C[subscript 120] and open-ended C[subscript 80]H[subscript 20] and on their protonated structures with and without water models were studied using the HF, DFT and two-layered ONIOM(MO:MO) methods. The binding energies and thermodynamic properties of all the adsorptions on various types of armchair (5,5) SWCNTs were obtained at the ONIOM(B3LYP/6-31G(d):AM1) level of theory. For the adsorptions of hydroxide and C1 to C3 alkoxide ions on the perfect and defect armchair (5,5) SWCNTs of cap-ended C[subscript 80], C[subscript 120] and open-ended C[subscript 80]H[subscript 20], C[subscript 120]H[subscript 20] were studied using ONIOM(B3LYP/6-31G(d):AM1) have been found that hydroxide was adsorbed better than alkoxide for all various types of SWCNTs. In the case of C1 to C3 alkoxide ions, as the binding energies of all adsorption son various types of SWCNTs are decreased while the size of alkyl group of alkoxides are increased, the charged of alkoxide-oxygen are increased simultaneously.