title: Theoretical study of absorption of 2,2,6,6-tetramethylpiperidine-1-oxoammonium cation (TEMPO) on TiO₂(110) rutile surface.
abstract: We present a theoretical study of the adsorption of 2,2,6,6-tetramethylpiperidine-1-oxoammonium cation (TEMPO) onto the TiO₂(110) surface rutile, investigating its bonding nature, electron properties and structural stability. Based on the results obtained with the PBE0/def2-SVP method, natural bond orbital (NBO) analysis suggests a bond order for the O--O bond in complexes 5 and 6, of 0.25 and 0.88, respectively. We also described NBOs for the main interactions of the TiO₂-TEMPO complexes.
authors.affiliation: Centro de Investigación en Materiales Avanzados, Parque de Investigación e Innovación Tecnológica (PIIT), S.C. Alianza Norte 202, Carretera Monterrey-Aeropuerto Km. 10, Apodaca, NL, 66600, Mexico.
authors.forename: Israel
authors.initials: I
authors.lastname: Nieto-López
authors.forename: Luis
authors.initials: L
authors.lastname: Hernández-García
authors.forename: José
authors.initials: J
authors.lastname: Bonilla-Cruz
authors.forename: Mario
authors.initials: M
authors.lastname: Sanchez
mesh_terms: D000327:Adsorption; D002412:Cations / Q000737:chemistry; D056831:Coordination Complexes / Q000737:chemistry*; D003497:Cyclic N-Oxides / Q000737:chemistry*; D004583:Electrons; D006863:Hydrogen-Ion Concentration; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D012996:Solutions / Q000737:chemistry; D013499:Surface Properties; D014025:Titanium / Q000737:chemistry*; D014867:Water / Q000737:chemistry
chemical_list: D002412:Cations; D056831:Coordination Complexes; D003497:Cyclic N-Oxides; D012996:Solutions; D014867:Water; C009495:titanium dioxide; D014025:Titanium; C003959:TEMPO