Abstract
AbstractAn 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
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