Adsorption of CO on the rutile TiO2(110) surface: a dispersion-corrected density functional theory study-Reference-Cited by-同舟云学术

Adsorption of CO on the rutile TiO2(110) surface: a dispersion-corrected density functional theory study

Published:2017 Issue:3 Volume:19 Page:2487-2494
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Prates Ramalho João P.¹²³⁴⁵^ORCID,Illas Francesc⁶⁷⁸⁹^ORCID,Gomes José R. B.¹⁰¹¹¹¹²¹³^ORCID

Affiliation:

1. Departamento de Química

2. Centro de Química de Évora e Centro Hercules

3. Universidade de Évora

4. 7000 Évora

5. Portugal

6. Departament de Ciència dels Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB)

7. Universitat de Barcelona

8. 08028 Barcelona

9. Spain

10. CICECO

11. Universidade de Aveiro

12. Campus Universitário de Santiago

13. P-3810-193 Aveiro

Abstract

The geometry, energy and stretching frequency of carbon monoxide on the rutile TiO₂(110) surface for coverages between 0.125 and 1.5 ML are investigated by means of density functional theory calculations.

Funder

Institució Catalana de Recerca i Estudis Avançats

Generalitat de Catalunya

Fundação para a Ciência e a Tecnologia

Ministerio de Economía y Competitividad

Horizon 2020

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C6CP06971A

Reference32 articles.

1. The surface science of titanium dioxide

2. Structure of Clean and Adsorbate-Covered Single-Crystal Rutile TiO2 Surfaces

3. Formation of weakly bound, ordered adlayers of CO on rutile TiO2(110): A combined experimental and theoretical study

4. Adsorption Geometry of CO versus Coverage on TiO2(110) from s- and p-Polarized Infrared Spectroscopy

5. Simulation of IRRAS Spectra for Molecules on Oxide Surfaces: CO on TiO2(110)

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