caa a22 4500 605487898 CHVBK 20210128100453.0 cr unu---uuuuu 210128e20151001xx s 000 0 eng 10.1007/s00214-015-1721-8 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1721-8 First-principles study of trimethylamine adsorption on anatase TiO2 nanorod surfaces [Elektronische Daten] [Leonardo Triggiani, Ana Muñoz-García, Angela Agostiano, Michele Pavone] 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. Springer-Verlag Berlin Heidelberg, 2015 Anatase nationallicence Titanium dioxide nationallicence Trimethylamine nationallicence DFT nationallicence Dispersion correction nationallicence Molecular adsorption nationallicence Triggiani Leonardo Department of Chemical Sciences, University of Naples Federico II, via Cintia, 80126, Naples, Italy aut Muñoz-García Ana Department of Chemical Sciences, University of Naples Federico II, via Cintia, 80126, Naples, Italy aut Agostiano Angela Department of Chemistry, University of Bari Aldo Moro, via E. Orabona 4, 70125, Bari, Italy aut Pavone Michele Department of Chemical Sciences, University of Naples Federico II, via Cintia, 80126, Naples, Italy aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/10(2015-10-01), 1-11 1432-881X 134:10<1 2015 134 214 https://doi.org/10.1007/s00214-015-1721-8 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1721-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Triggiani Leonardo Department of Chemical Sciences, University of Naples Federico II, via Cintia, 80126, Naples, Italy aut NATIONALLICENCE 700 1- Muñoz-García Ana Department of Chemical Sciences, University of Naples Federico II, via Cintia, 80126, Naples, Italy aut NATIONALLICENCE 700 1- Agostiano Angela Department of Chemistry, University of Bari Aldo Moro, via E. Orabona 4, 70125, Bari, Italy aut NATIONALLICENCE 700 1- Pavone Michele Department of Chemical Sciences, University of Naples Federico II, via Cintia, 80126, Naples, Italy aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/10(2015-10-01), 1-11 1432-881X 134:10<1 2015 134 214