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Springer (part of Springer Nature), Journal of Molecular Modeling, 3(20)

DOI: 10.1007/s00894-014-2149-0

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Theoretical study of absorption of 2,2,6,6-tetramethylpiperidine-1-oxoammonium cation (TEMPO) on TiO2(110) rutile surface

Journal article published in 2014 by Israel Nieto-López, Luis Hernández-García, José Bonilla-Cruz ORCID, Mario Sanchez
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This paper is available in a repository.

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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.