Influence of subsurface Ti interstitials on the reactivity of anatase (101)

Proceedings of SPIE - The International Society for Optical Engineering

Volumn 7758, Issue , 2010, Pages

  Aschauer, Ulrich ^a   Selloni, Annabella ^a  

^a PRINCETON UNIVERSITY   (United States)

Author keywords

Adsorption; Anatase; Defects; Interstitial; Oxygen; Subsurface; TiO2; Water

Indexed keywords

ADSORPTION ENERGIES; ANATASE; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELECTRONIC CHARGES; EXCESS ELECTRONS; INTERSTITIAL; INTERSTITIAL DEFECTS; INTERSTITIALS; SHALLOW SUBSURFACE; SPECIFIC ADSORPTION; SUBSURFACE; SURFACE DISTORTION; TIO;

ADSORPTION; DEFECTS; DENSITY FUNCTIONAL THEORY; NANOSTRUCTURED MATERIALS; OXYGEN; SURFACE CHEMISTRY; TITANIUM; TITANIUM DIOXIDE;

DEWATERING;

EID: 77958081803     PISSN: 0277786X     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1117/12.862241     Document Type: Conference Paper

References (22)

1. Henrich, V.E. and P. Cox, [The Surface Science of Metal Oxides], Cambridge University Press, Cambridge (1996).
2. Berger, T., et al., "Light-induced charge separation in anatase TiO2 particles", Journal of Physical Chemistry B 109(13), 6061-6068 (2005).
3. Diebold, U., "The surface science of titanium dioxide", Surface Science Reports 48(5-8), 53-229 (2003).
4. Zhang, H.Z. and J.F. Banfield, "Thermodynamic analysis of phase stability of nanocrystalline titania", Journal of Materials Chemistry 8(9), 2073-2076 (1998).
5. Kavan, L., et al., "Electrochemical and Photoelectrochemical Investigation of Single-Crystal Anatase", Journal of the American Chemical Society 118(28), 6716-6723 (1996).
6. He, Y.B., et al., "Evidence for the Predominance of Subsurface Defects on Reduced Anatase TiO2(101)", Physical Review Letters 102(10), 106105 (2009).
7. Cheng, H.Z. and A. Selloni, "Surface and subsurface oxygen vacancies in anatase TiO2 and differences with rutile", Physical Review B 79(9), 092101 (2009).
8. Cheng, H.Z. and A. Selloni, "Energetics and diffusion of intrinsic surface and subsurface defects on anatase TiO2(101)", Journal of Chemical Physics 131(5), 054703 (2009).
9. Thomas, A.G., et al., "Comparison of the electronic structure of anatase and rutile TiO2 single-crystal surfaces using resonant photoemission and x-ray absorption spectroscopy", Physical Review B 75(3), 035105 (2007).
10. Aschauer, U., et al., "Influence of Subsurface Defects on the Surface Reactivity of TiO2: Water on Anatase (101)", Journal of Physical Chemistry C 114(2), 1278-1284 (2010).
11. Perdew, J.P., K. Burke, and M. Ernzerhof, "Generalized Gradient Approximation Made Simple", Physical Review Letters 77(18), 3865-3868 (1996).
12. Vanderbilt, D., "Soft self-consistent pseudopotentials in a generalized eigenvalue formalism", Physical Review B 41(11), 7892-7895 (1990).
13. Lazzeri, M., A. Vittadini, and A. Selloni, "Structure and energetics of stoichiometric TiO2 anatase surfaces", Physical Review B 63(15), 155409 (2001).
14. Tilocca, A. and A. Selloni, "Reaction pathway and free energy barrier for defect-induced water dissociation on the (101) surface of TiO2-anatase", Journal of Chemical Physics 119(14), 7445-7450 (2003).
15. Di Valentin, C., G. Pacchioni, and A. Selloni, "Reduced and n-Type Doped TiO2: Nature of Ti3+ Species", Journal of Physical Chemistry C 113(48), 20543-20552 (2009).
16. Calzado, C.J., N.C. Hernandez, and J.F. Sanz, "Effect of on-site Coulomb repulsion term U on the band-gap states of the reduced rutile (110) TiO2 surface", Physical Review B 77(4), 045118 (2008).
17. Finazzi, E., et al., "Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations", Journal of Chemical Physics 129(15), 154113 (2008).
18. Ganduglia-Pirovano, V.M., A. Hofmann, and J. Sauer, "Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges", Surface Science Reports 62, 219-270 (2007).
19. Aschauer, U., J. Chen, and A. Selloni, "Peroxide and superoxide states of adsorbed O2 on anatase TiO2 (101) with subsurface defects", Physical Chemistry Chemical Physics (submitted).
20. Giannozzi, P., et al., "QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials", Journal of Physics-Condensed Matter 21(39), 395502 (2009).
21. Carter, E., A.F. Carley, and D.M. Murphy, "Evidence for O2 - radical stabilization at surface oxygen vacancies on polycrystalline TiO2", Journal of Physical Chemistry C 111(28), 10630-10638 (2007).
22. Green, J., E. Carter, and D.M. Murphy, "Interaction of molecular oxygen with oxygen vacancies on reduced TiO2: Site specific blocking by probe molecules", Chemical Physics Letters 477(4-6), 340-344 (2009).