Surface features of TiO2 nanoparticles

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posted on 2016-06-12, 15:37 authored by gloria tabacchigloria tabacchi, Ettore Fois, Gianmario Martra, Chiara Deiana, Salvatore Coluccia, Valter Maurino

Electronic supplementary information for the article:

Surface features of TiO2 nanoparticles: combination modes of adsorbed CO probe the stepping of (101) facets.

Published in:

Phys. Chem. Chem. Phys., 2013, 15, 13391-13399

article DOI: 10.1039/c3cp51524a

Detailed list of the contents of the file:

(Table S1) Calculated surface energies;

(Table S2) Assignment of the IR signals of CO adsorbed on TiO₂;

(Fig. S1) TEM images;

(Fig. S2) IR spectra of CO adsorbed at 100 K on TiO₂ HT;

(Fig. S3) IR spectra of CO adsorbed at 100 K on TiO₂ HT-HF;

(Fig. S4) Calculated participation ratio (PR) for a θ = 1 coverage of CO on (110) TiO₂ anatase slab;

(Fig. S5) IR spectra of CO adsorbed at 100 K on TiO₂ P25 outgassed at 573 K.

Funding

The research was funded by Regione Piemonte (Misura I.1.3 “Poli di Innovazione” – III Programma, Polo: MESAP – Meccatronica e Sistemi Avanzati di Produzione; project: GREENPLASMA). Cineca (Bologna, Italy) is gratefully acknowledged for computing grant: IS

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Keywords

TiO 2 Crystalline Nanoparticles Yields TiO2 Titania anatase TiO 2.anatase TiO 2 surfaces anatase TiO 2 NPs Carbon Monoxides IR spectroscopy IR spectrum FTIR spectra FTIR spectroscopy Surface adsorbates surface chemistry Surface chemistry Surface science studies spectroscopic data analysis spectroscopic data vibration mode IR modes Density Functional Theory calculations density functional theory nanoparticles nanomaterials titianium Titanium dioxide Titanium dioxide nanoparticles Photocatalyst Catalyst heterogeneous catalysts molecular dynamics simulation modeling calculations Modeling and Simulation (M&S)modeling and simulation integrated experiments surface analysis results Adsorbent Active Surface Species titanium dioxide nano Transition Metal Oxide Nanoparticles transition metal oxide Catalysis and Mechanisms of Reactions Chemical Characterisation of Materials Chemical Sciences not elsewhere classified Computational Chemistry Physical Chemistry of Materials Physical Chemistry not elsewhere classified Quantum Chemistry Solid State Chemistry Structural Chemistry and Spectroscopy Theoretical and Computational Chemistry not elsewhere classified Transition Metal Chemistry

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