Theoretical and experimental study of the interaction of CO on TiC surfaces

Regular versus low coordinated sites

Barry P. Mant, Gian Giacomo Asara, James A. Anderson, Narcis Homs, Pilar Ramírez De La Piscina, Sònia Rodríguez, Josep M. Ricart, Francesc Illas*

*Corresponding author for this work

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The adsorption of CO at regular and defect sites of the TiC surface has been studied by means of density functional theory (DFT) based calculations and temperature programmed desorption experiments (TPD) using TiC nanopowders as substrate whose structure and morphology have been characterized by X-ray diffraction and both scanning and transmission electron microscopy. The results obtained confirm previous work indicating that the nature of CO adsorption is strongly dependent on surface coverage due to the distortion of the surface induced by the adsorbate and also allows one to resolve an apparent anomaly between theory and experiment. Calculations and TPD experiments show that CO adsorption strength at regular sites is rather large with an adsorption energy of about - 1.60 eV which is consistent with a main desorption peak at ~ 500 K. Adsorption at low coordinated sites is even stronger and in agreement with desorption experiments indicating that CO continues to desorb at temperatures as high as 600 K.

Original languageEnglish
Pages (from-to)63-73
Number of pages11
JournalSurface Science
Volume613
Early online date16 Mar 2013
DOIs
Publication statusPublished - Jul 2013

Fingerprint

Carbon Monoxide
Adsorption
desorption
adsorption
Temperature programmed desorption
Experiments
interactions
Desorption
Adsorbates
Density functional theory
temperature
anomalies
density functional theory
Transmission electron microscopy
X ray diffraction
Defects
transmission electron microscopy
Scanning electron microscopy
scanning electron microscopy
defects

Keywords

  • CO
  • DFT
  • Low coordinated sites
  • TiC

ASJC Scopus subject areas

  • Surfaces and Interfaces
  • Condensed Matter Physics
  • Materials Chemistry
  • Surfaces, Coatings and Films

Cite this

Mant, B. P., Asara, G. G., Anderson, J. A., Homs, N., Ramírez De La Piscina, P., Rodríguez, S., ... Illas, F. (2013). Theoretical and experimental study of the interaction of CO on TiC surfaces: Regular versus low coordinated sites. Surface Science , 613, 63-73. https://doi.org/10.1016/j.susc.2013.03.005

Theoretical and experimental study of the interaction of CO on TiC surfaces : Regular versus low coordinated sites. / Mant, Barry P.; Asara, Gian Giacomo; Anderson, James A.; Homs, Narcis; Ramírez De La Piscina, Pilar; Rodríguez, Sònia; Ricart, Josep M.; Illas, Francesc.

In: Surface Science , Vol. 613, 07.2013, p. 63-73.

Research output: Contribution to journalArticle

Mant, BP, Asara, GG, Anderson, JA, Homs, N, Ramírez De La Piscina, P, Rodríguez, S, Ricart, JM & Illas, F 2013, 'Theoretical and experimental study of the interaction of CO on TiC surfaces: Regular versus low coordinated sites', Surface Science , vol. 613, pp. 63-73. https://doi.org/10.1016/j.susc.2013.03.005
Mant, Barry P. ; Asara, Gian Giacomo ; Anderson, James A. ; Homs, Narcis ; Ramírez De La Piscina, Pilar ; Rodríguez, Sònia ; Ricart, Josep M. ; Illas, Francesc. / Theoretical and experimental study of the interaction of CO on TiC surfaces : Regular versus low coordinated sites. In: Surface Science . 2013 ; Vol. 613. pp. 63-73.
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abstract = "The adsorption of CO at regular and defect sites of the TiC surface has been studied by means of density functional theory (DFT) based calculations and temperature programmed desorption experiments (TPD) using TiC nanopowders as substrate whose structure and morphology have been characterized by X-ray diffraction and both scanning and transmission electron microscopy. The results obtained confirm previous work indicating that the nature of CO adsorption is strongly dependent on surface coverage due to the distortion of the surface induced by the adsorbate and also allows one to resolve an apparent anomaly between theory and experiment. Calculations and TPD experiments show that CO adsorption strength at regular sites is rather large with an adsorption energy of about - 1.60 eV which is consistent with a main desorption peak at ~ 500 K. Adsorption at low coordinated sites is even stronger and in agreement with desorption experiments indicating that CO continues to desorb at temperatures as high as 600 K.",
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AU - Ricart, Josep M.

AU - Illas, Francesc

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AB - The adsorption of CO at regular and defect sites of the TiC surface has been studied by means of density functional theory (DFT) based calculations and temperature programmed desorption experiments (TPD) using TiC nanopowders as substrate whose structure and morphology have been characterized by X-ray diffraction and both scanning and transmission electron microscopy. The results obtained confirm previous work indicating that the nature of CO adsorption is strongly dependent on surface coverage due to the distortion of the surface induced by the adsorbate and also allows one to resolve an apparent anomaly between theory and experiment. Calculations and TPD experiments show that CO adsorption strength at regular sites is rather large with an adsorption energy of about - 1.60 eV which is consistent with a main desorption peak at ~ 500 K. Adsorption at low coordinated sites is even stronger and in agreement with desorption experiments indicating that CO continues to desorb at temperatures as high as 600 K.

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