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Monoxide carbon frequency shift as a tool for the characterization of TiO2 surfaces: Insights from first principles spectroscopy
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10.1063/1.4796199
/content/aip/journal/jcp/138/12/10.1063/1.4796199
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/12/10.1063/1.4796199

Figures

Image of FIG. 1.
FIG. 1.

Simulated IR spectra of the CO molecule on the stoichiometric (110) and (101) surfaces of TiO2 rutile and anatase, respectively. The peak obtained for the free CO molecule is also shown. A correction of 103 cm−1 has been applied to the data (see text).

Image of FIG. 2.
FIG. 2.

Top and side views of the optimized, reduced TiO2 surface models, including the adsorbed CO on the different sites examined. Ti, O, and C atoms are depicted in blue, red, and yellow, respectively. The dashed circles mark the position of the CO molecule (top views) and of the subsurface oxygen vacancy (side view). Ov stands for oxygen vacancy.

Image of FIG. 3.
FIG. 3.

Density of states projected on the atomic orbitals of the CO molecule adsorbed at the bridging-oxygen site, in the (4×2) and (2×1) model slabs of the rutile (110) surface. The dashed lines show the integration of the projected density of states. The smaller charge integrated for the (4×2)-cell reflects a higher delocalization of the electronic density around the defect, with respect to the (2×1)-cell.

Image of FIG. 4.
FIG. 4.

Simulated IR spectra of the CO molecule on the stoichiometric and defective (110) surfaces of TiO2 rutile, with single and double vacancies. The different adsorption sites are displayed in Figure 2 . BOv stands for bridging oxygen vacancy. A correction of 103 cm−1 has been applied to the data (see text).

Image of FIG. 5.
FIG. 5.

Simulated IR spectra of the CO molecule on the stoichiometric and defective (101) surfaces of TiO2 anatase, with surface and subsurface oxygen vacancies. The corresponding adsorption sites are displayed in Figure 2 . BOv stands for bridging oxygen vacancy. A correction of 103 cm−1 has been applied to the data (see text).

Tables

Generic image for table
Table I.

Calculated adsorption energies, optimized distances, and frequency for CO on the undefective and defective (110) surface of rutile TiO2. Δν indicates the frequency shift with respect to the free CO molecule. The reported frequency ν includes a correction of 103 cm−1, applied to the Car-Parrinello result (see text). BOv refers to adsorption on the bridging oxygen vacancy.

Generic image for table
Table II.

Calculated adsorption energies, optimized distances, and frequency for CO on the undefective and defective (101) surface of anatase TiO2. Δν indicates the frequency shift with respect to the free CO molecule. The reported frequency ν includes a correction of 103 cm−1, applied to the Car-Parrinello result (see text). BOv refers to adsorption on the bridging oxygen vacancy.

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/content/aip/journal/jcp/138/12/10.1063/1.4796199
2013-03-26
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Monoxide carbon frequency shift as a tool for the characterization of TiO2 surfaces: Insights from first principles spectroscopy
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/12/10.1063/1.4796199
10.1063/1.4796199
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