Adsorption of acridine orange and methylene blue synthetic dyes and anthracene on single wall carbon nanotubes: A first principle approach

作者：Jauris Iuri M; Fagan Solange B; Adebayo Matthew A; Machado Fernando M^*

来源：Computational and Theoretical Chemistry, 2016, 1076: 42-50.

DOI：10.1016/j.comptc.2015.11.021

• Adsorption
• Carbon nanotubes
• Synthetic dyes
• Ab initio calculations
• Density functional theory

Ab initio simulation based on the density-functional theory was used to evaluate the interaction between the pristine (5,5) and (8,0) Single Wall Carbon Nanotubes (SWCNT) and two synthetic dyes (Acridine Orange and Methylene Blue) as well as Anthracene molecule. The interaction between this molecules with pristine (5,5) and (8,0) SWCNT as well as one vacancy (5,5) and (8,0) SWCNT, was also investigated. Moreover, to appraise the effects on dyes + SWCNT interaction due to the SWCNT diameter, we compared the dyes + pristine SWCNT (5,5); (8,0) configurations with those of dyes + pristine SWCNT (16,0) and (25,0). The results showed that the main configurations exhibit an average binding energy 0.75 eV (or 72.36 kJ mol(-1)), a characteristic of physical adsorption. Similarly, the SWCNT with one vacancy present lower binding energies than the SWCNT without vacancy, except the case of Methylene Blue + SWCNT. Furthermore, the dyes + SWCNT (5,5) present greater binding energies than dyes + SWCNT (8,0). Generally, significant changes in molecular structure and electronic character of SWCNT were not observed. Dyes + pristine SWCNT (5,5) and (8,0) present lower binding energies compare to respective dyes + pristine SWCNT (16,0) and (25,0). These results are very promising because they suggest that SWCNTs are suitable for real textile wastewater treatment.

• 出版日期2016-1-15