The structure of formate on TiO2(110) by scanned-energy and scanned-angle photoelectron diffraction

S. Thevuthasan, G. S. Herman, Y. J. Kim, S. A. Chambers, C. H F Peden, Z. Wang, R. X. Ynzunza, E. D. Tober, J. Morais, C. S. Fadley

Research output: Contribution to journalArticle

60 Citations (Scopus)

Abstract

We have used high- and low-energy X-ray photoelectron diffraction to determine the structure of formate adsorbed on TiO2(110). Formate binds to the surface through both oxygens to pairs of neighboring Ti4+ cations oriented along [001] to form a 2x1 overlayer. The O-C-O bond angle is 126±4°. The vertical distance between formate oxygens and surface Ti cations is 2.1±0.1 Å. These results are in good agreement with those from Hartree-Fock total energy minimization.

Original languageEnglish
Pages (from-to)261-268
Number of pages8
JournalSurface Science
Volume401
Issue number2
Publication statusPublished - 1 Apr 1998
Externally publishedYes

Fingerprint

formic acid
formates
Photoelectrons
photoelectrons
Diffraction
Positive ions
Oxygen
Cations
diffraction
cations
oxygen
X rays
energy
optimization
x rays

Keywords

  • Carboxylic acid
  • Chemisorption
  • Electron-solid diffraction
  • Electron-solid interactions, scattering, diffraction
  • Photoelectron diffraction
  • Photoelectron spectroscopy
  • Single crystal surfaces
  • Soft X-ray photoelectron spectroscopy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

Cite this

Thevuthasan, S., Herman, G. S., Kim, Y. J., Chambers, S. A., Peden, C. H. F., Wang, Z., ... Fadley, C. S. (1998). The structure of formate on TiO2(110) by scanned-energy and scanned-angle photoelectron diffraction. Surface Science, 401(2), 261-268.

The structure of formate on TiO2(110) by scanned-energy and scanned-angle photoelectron diffraction. / Thevuthasan, S.; Herman, G. S.; Kim, Y. J.; Chambers, S. A.; Peden, C. H F; Wang, Z.; Ynzunza, R. X.; Tober, E. D.; Morais, J.; Fadley, C. S.

In: Surface Science, Vol. 401, No. 2, 01.04.1998, p. 261-268.

Research output: Contribution to journalArticle

Thevuthasan, S, Herman, GS, Kim, YJ, Chambers, SA, Peden, CHF, Wang, Z, Ynzunza, RX, Tober, ED, Morais, J & Fadley, CS 1998, 'The structure of formate on TiO2(110) by scanned-energy and scanned-angle photoelectron diffraction', Surface Science, vol. 401, no. 2, pp. 261-268.
Thevuthasan S, Herman GS, Kim YJ, Chambers SA, Peden CHF, Wang Z et al. The structure of formate on TiO2(110) by scanned-energy and scanned-angle photoelectron diffraction. Surface Science. 1998 Apr 1;401(2):261-268.
Thevuthasan, S. ; Herman, G. S. ; Kim, Y. J. ; Chambers, S. A. ; Peden, C. H F ; Wang, Z. ; Ynzunza, R. X. ; Tober, E. D. ; Morais, J. ; Fadley, C. S. / The structure of formate on TiO2(110) by scanned-energy and scanned-angle photoelectron diffraction. In: Surface Science. 1998 ; Vol. 401, No. 2. pp. 261-268.
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AU - Chambers, S. A.

AU - Peden, C. H F

AU - Wang, Z.

AU - Ynzunza, R. X.

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AU - Fadley, C. S.

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AB - We have used high- and low-energy X-ray photoelectron diffraction to determine the structure of formate adsorbed on TiO2(110). Formate binds to the surface through both oxygens to pairs of neighboring Ti4+ cations oriented along [001] to form a 2x1 overlayer. The O-C-O bond angle is 126±4°. The vertical distance between formate oxygens and surface Ti cations is 2.1±0.1 Å. These results are in good agreement with those from Hartree-Fock total energy minimization.

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