TiO2-g-TEMPO. A Theoretical and Experimental Study

Authors

  • I. Nieto-López,

    1. Centro de Investigación en Materiales Avanzados S. C. (CIMAV-Unidad Monterrey). Av. Alianza Norte 202, Autopista Monterrey-Aeropuerto Km. 10, PIIT, Apodaca, Nuevo León-México. C.P. 66600. Fax: (+52) 81 1156 0820
    Search for more papers by this author
  • M. Sanchez-Vazquez,

    Corresponding author
    1. Centro de Investigación en Materiales Avanzados S. C. (CIMAV-Unidad Monterrey). Av. Alianza Norte 202, Autopista Monterrey-Aeropuerto Km. 10, PIIT, Apodaca, Nuevo León-México. C.P. 66600. Fax: (+52) 81 1156 0820
    • Centro de Investigación en Materiales Avanzados S. C. (CIMAV-Unidad Monterrey). Av. Alianza Norte 202, Autopista Monterrey-Aeropuerto Km. 10, PIIT, Apodaca, Nuevo León-México. C.P. 66600. Fax: (+52) 81 1156 0820.
    Search for more papers by this author
  • J. Bonilla-Cruz

    1. Centro de Investigación en Materiales Avanzados S. C. (CIMAV-Unidad Monterrey). Av. Alianza Norte 202, Autopista Monterrey-Aeropuerto Km. 10, PIIT, Apodaca, Nuevo León-México. C.P. 66600. Fax: (+52) 81 1156 0820
    Search for more papers by this author

Abstract

An experimental and theoretical study to functionalize the surface of titanium dioxide nanoparticles (NPTiO2) with 2,2,6,6,tetramethylpiperidine-N-oxyl (TEMPO) in one step of synthesis using oxoammonium salts is presented. A general reaction mechanism to obtain functionalized nanoparticles (NPTiO2-g-TEMPO) is proposed, in which a peroxide bond (Ti-O-O-N) between (Ti-OH) and TEMPO is formed. Furthermore, Density Functional Theory (DFT) calculations in combination with the 6–31 + G(d) basis set, performed on the NPTiO2-g-TEMPO surface interaction, suggest the formation and stability of the new peroxide bond. Thus, the (O-O) bond dissociation energy was calculated in 28.18 kcal/mol. Also, the maximum amount of TEMPO molecules bonded on the titanium surface was estimated by Molecular Mechanics (MM +) in 4 molecules/nm2. TGA and FTIR support our findings

Ancillary