The Library

The local structure of OH species on the V2O3(0 0 0 1) surface: a scanned-energy mode photoelectron diffraction study

Tools

Kröger, E. A., Sayago, D. I., Allegretti, F., Knight, M. J., Polcik, M., Unterberger, W. (Werner), Lerotholi, T. J., Hogan, K. A., Lamont, C. L. A., Cavalleri, M., Hermann, K. and Woodruff, D. P.. (2008) The local structure of OH species on the V2O3(0 0 0 1) surface: a scanned-energy mode photoelectron diffraction study. Surface Science, Vol.602 (No.6). pp. 1267-1279. ISSN 0039-6028

PDF
WRAP_Woodruff_OH_Species__260310-446_preprint.pdf - Requires a PDF viewer such as GSview, Xpdf or Adobe Acrobat Reader
Download (675Kb)

Official URL: http://dx.doi.org/10.1016/j.susc.2008.01.033

Abstract

Scanned-energy mode photoelectron diffraction (PhD), using O 1s photoemission, together with multiple-scattering simulations, have been used to investigate the structure of the hydroxyl species, OH, adsorbed on a V2O3(0 0 0 1) surface. Surface OH species were obtained by two alternative methods; reaction with molecular water and exposure to atomic H resulted in closely similar PhD spectra. Both qualitative assessment and the results of multiple-scattering calculations are consistent with a model in which only the O atoms of outermost layer of the oxide surface are hydroxylated. These results specifically exclude significant coverage of OH species atop the outermost V atoms, i.e. in vanadyl O atom sites. Ab initio density-functional theory cluster calculations provide partial rationalisation of this result, which is discussed the context of the general understanding of this system.

Item Type:

Journal Article

Subjects:

Q Science > QC Physics

Divisions:

Faculty of Science > Physics

Library of Congress Subject Headings (LCSH):

Photoelectron spectroscopy -- Research, Cluster theory (Nuclear physics), Density functionals -- Research, Vanadium oxide -- Research, Surfaces (Physics) -- Analysis

Journal or Publication Title:

Surface Science

Publisher:

Elsevier BV

ISSN:

0039-6028

Official Date:

15 March 2008

Dates:

Date	Event
15 March 2008	Published

Volume:

Vol.602

Number:

No.6

Page Range:

pp. 1267-1279

Identification Number:

10.1016/j.susc.2008.01.033

Status:

Peer Reviewed

Access rights to Published version:

Open Access

Funder:

Engineering and Physical Sciences Research Council (EPSRC), Deutsche Forschungsgemeinschaft (DFG), Alexander von Humboldt-Stiftung (AvHS)

References:

1 B. Grzybowska-Świerkosz, F. Trifirò, J. C. Vedrine (eds) Vanadia catalysts for
selective oxidation of hydrocarbons and their derivatives, Appl. Catal. A 157 (1997)
1.
2 D. P. Woodruff, A. M. Bradshaw, Rep. Prog. Phys. 57 (1994) 1029.
3 D. P. Woodruff, Surf. Sci. Rep. 62 (2007) 1.
4 A. –C. Dupuis, M. Abu Haija, B. Richter, H. Kuhlenbeck, H. –J. Freund, Surf. Sci. 539
(2003) 99.
5 H. Niehus, R. -P. Blum, D. Ahlbehrendt,Surf. Rev. Lett., 10 (2003) 353 .
6 F. P. Leisenberger, S. Surnev, L. Vitali, M. G. Ramsey, F. P. Netzer, J. Vac. Sci.
Technol. A 17 (1999) 1743.
7 S. Surnev, L. Vitali, M. G. Ramsey, F. P. Netzer, G. Kresse, J. Hafner, Phys. Rev. B 61
(2000) 13945.
8 S. Surnev, G. Kresse, M. G. Ramsey, F. P. Netzer, Phys. Rev. Lett. 87 (2001) 86102.
9 S. Surnev, G. Kresse, M. Sock, M. G. Ramsey, F. P. Netzer, Surf. Sci. 495 (2001) 91.
10 C. Klein, G. Kresse, S. Surnev, F. P. Netzer, M. Schmid, P. Varga, Phys. Rev. B 68
(2003) 235416.
11 J. Schoiswohl, M. Sock, S. Eck, S. Surnev, M. G. Ramsey, F. P. Netzer, Phys. Rev. B
69 (2004) 155403.
12 J. Schoiswohl, M. Sock, S. Surnev, M. G. Ramsey, F. P. Netzer, G. Kresse, J. N.
Andersen, Surf. Sci. 555 (2004) 101.
13 F. Pfuner, J. Schoiswohl, M. Sock, S. Surnev, M. G. Ramsey, F. P. Netzer, J. Phys.:
Condens. Matter 17 (2005) 4035.
14 P. D. Dernier, J. Phys. Chem. Solids 31 (1970) 2569.
15 I. Czekaj, K. Hermann, M. Witko, Surf. Sci. 525 (2003) 33.
16 I. Czekaj, M. Witko, K. Hermann, Surf. Sci. 525 (2003) 46.
17 I. Czekaj, K. Hermann, M. Witko, Surf. Sci. 545 (2003) 85.
18 E. A. Kröger, D. I. Sayago, F. Allegretti, M. J. Knight, M. Polcik, W. Unterberger, T.
J. Lerotholi, K. A. Hogan, C. L. A. Lamont, D. P. Woodruff, Surf. Sci. 601 (2007)
3350.
19 G. Kresse, S. Surnev, M. G. Ramsey, F. P. Netzer, Surf. Sci. 492 (2001) 329.
20 G. Kresse, S. Surnev, J. Schoiswohl, F. P. Netzer, Surf. Sci. 555 (2004) 118.
21 H. Niehus, R. P. Blum, D. Ahlbehrendt, Physica Status Solidi A 187 (2001) 151.
22 S. Surnev, M. G. Ramsey, F. P. Netzer, Prog. Surf. Sci. 73 (2003) 117.
23 T. K. Todorova, M. V. Ganduglia-Pirovano, J. Sauer, J. Phys. Chem. B 109 (2005)
23523.
24 Y. Romanyshyn, H. Kuhlenbeck, H. –J. Freund, to be published.
25 C. Kolczewski, K. Hermann, S. Guimond, H. Kuhlenbeck, H. –J. Freund, Surface Sci.
601 (2007) 5394.
26 M. Abu Haila, S. Guimond, A. Uhl, H. Kuhlenbeck, H. –J. Freund, Surf. Sci. 600
(2006) 1040.
27 J. Schoiswohl, G. Tzvetkov, F. Pfuner, M. G. Ramsey, S. Surnev, F. P. Netzer, Phys.
Chem. Chem Phys. 8 (2006) 1614.
28 M. Kratzer, S. Surnev, F. P. Netzer, A. Winkler, J. Chem. Phys. 125 (2006) 074703.
29 K. J. S. Sawhney, F. Senf, M. Scheer, F. Schäfers, J. Bahrdt, A. Gaupp, W. Gudat,
Nucl. Instrum. Methods A 390 (1997) 395.
30 C. J. Powell, A. Jablonski, NIST Electron Effective-Attenuation-Length Database,
NIST Standard Reference Database 82, NIST, Gathersburg, USA (2003).
31 V. Fritzsche, J. Phys.: Condens. Matter 2 (1990) 1413.
32 V. Fritzsche, Surf. Sci. 265 (1992) 187.
33 V. Fritzsche, Surf. Sci. 213 (1989) 648.
34 The program package StoBe is a modified version of the DFT-LCGTO program
package deMon, originally developed by A. St.-Amant and D. Salahub (University of
Montreal), with extensions by L. G. M. Pettersson and K. Hermann.
35 J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865.
36 B. Hammer, L. B. Hansen, J. K. Norskov, Phys. Rev. B 59 (1999) 7413
37 “Density Functional Methods in Chemistry”, eds. J. K. Labanowski, J. W. Anzelm,
Springer -Verlag, New York 1991.
38 N. Godbout, D. R. Salahub , J. Andzelm, E. Wimmer, Can. J. Phys. 70 (1992) 560.
39 R. S. Mulliken, J. Chem. Phys. 23 (1955) 1833, 1841, 2388, 2343.
40 I. Mayer, Chem. Phys. Lett. 97 (1983) 270.
41 I. Mayer, J. Mol. Struct. (Teochem) 149 (1987) 81.
42 J. Haber, in C. Mortena, A. Zecchina, and G. Costa (eds.), "Structure and Reactivity
of Surfaces", Elsevier, Amsterdam, 1989.
43 M. Witko, K. Hermann, J. Mol. Catal. 81 (1993) 279.