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First-principles study of trimethylamine adsorption on anatase TiO2 nanorod surfaces

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Abstract

Titanium dioxide (TiO2) nanorods are widely employed in many energy-related applications thanks to their peculiar electronic and physicochemical properties. Here we report a periodic DFT and DFT-D study of the three most exposed surfaces of stoichiometric anatase TiO2 nanorods, i.e., (100), (001) and (101). On these surfaces, we investigated the adsorption of a tertiary amine (trimethylamine, TMA): Energetic, structural and electronic features have been characterized, paying particular attention on the effects of dispersion forces on the adsorption process. We found evidence of the formation of a coordinative bond between the molecules and the titanium site of adsorption. As expected, the inclusion of dispersion correction strongly enhances the adsorption process. Moreover, in some cases TMA adsorption introduces new electronic states at the edge of the valence band. Overall, our results provide new insights on the interactions between TiO2 nanorods and nitrogen compounds, which have many scientific and technological implications.

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Acknowledgments

The authors kindly acknowledge funding from the Italian Ministry of Research and University (MIUR) under Grants FIRB Futuro in Ricerca (RBFR122HFZ) and PRIN (2012NB3KLK).

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Authors and Affiliations

  1. Department of Chemical Sciences, University of Naples Federico II, via Cintia, 80126, Naples, Italy

    Leonardo Triggiani, Ana Belén Muñoz-García & Michele Pavone

  2. Department of Chemistry, University of Bari Aldo Moro, via E. Orabona 4, 70125, Bari, Italy

    Leonardo Triggiani & Angela Agostiano

  3. Institute of Physico-Chemical Processes of the National Research Council (CNR-IPCF), Bari Division, c/o Department of Chemistry, via E. Orabona 4, 70125, Bari, Italy

    Leonardo Triggiani & Angela Agostiano

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  1. Leonardo Triggiani
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  2. Ana Belén Muñoz-García
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  4. Michele Pavone
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Correspondence to Michele Pavone.

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214_2015_1721_MOESM1_ESM.docx

Supplementary material 1 Comparison of PAW potentials to describe the bulk properties; validation of the plane-wave code for isolated molecules; further details about water adsorption (contributions to adsorption energies; charge density difference plots; PDOSs); comparison between TMA adsorption with θ = 1/4 and 1/12 ML; comparison between TMA (our data) and ammonia adsorption (literature). (docx 1976 kb)

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Triggiani, L., Muñoz-García, A.B., Agostiano, A. et al. First-principles study of trimethylamine adsorption on anatase TiO2 nanorod surfaces. Theor Chem Acc 134, 119 (2015). https://doi.org/10.1007/s00214-015-1721-8

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  • DOI: https://doi.org/10.1007/s00214-015-1721-8

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