Identifying the azobenzene/aniline reaction intermediate on TiO 2-(110): A DFT study

Journal of Physical Chemistry C

Volumn 117, Issue 24, 2013, Pages 12591-12599

  Bradley, M K ^a   Robinson, J ^a   Woodruff, D P ^a  

^a UNIVERSITY OF WARWICK   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBED SPECIES; ADSORPTION SITE; CORE LEVEL SHIFTS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DISPERSION CORRECTION; EXPERIMENTAL DETERMINATION; POSSIBLE MECHANISMS; STABLE SURFACES;

AZOBENZENE; DENSITY FUNCTIONAL THEORY; DISSOCIATION; MOLECULAR ORIENTATION; REACTION INTERMEDIATES; SURFACE REACTIONS; TITANIUM DIOXIDE;

ANILINE;

EID: 84879445970     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp402461g     Document Type: Article

References (23)

1. Haruta, M. Size- and Support Dependency in the Catalysis of Gold Catal. Today 1997, 36, 153-166
2. Corma, A.; Serna, P. Chemoselective Hydrogenation of Nitro Compounds with Supported Gold Catalysts Science 2006, 313, 332-334
3. Grirrane, A.; Corma, A.; Garcia, H. Gold-Catalyzed Synthesis of Aromatic Azo Compounds from Anilines and Nitroaromatics Science 2008, 322, 1661-1664
4. 2 Rutile and Anatase Surfaces Toward Nitroaromatics J. Am. Chem. Soc. 2010, 132, 64-66
5. 2 Anatase (101) and Rutile (110) Surfaces J. Phys. Chem. C 2011, 115, 10173-10179
6. Woodruff, D. P.; Bradshaw, A. M. Adsorbate Structure Determination on Surfaces Using Photoelectron Diffraction Rep. Prog. Phys. 1994, 57, 1029-1080
7. Woodruff, D. P. Adsorbate Structure Determination Using Photoelectron Diffraction Surf. Sci. Rep. 2007, 62, 1-38
8. 2-(110) Surf. Sci. 2013, 613, 40-47
9. 2(1 1 0) Surface Chem. Phys. Lett. 2011, 501, 379-384
10. 2(110) Surface Chem. Phys. Lett. 2012, 545, 60-65
11. 2(110) Surface" [Chem. Phys. Lett. 545 (2012) 60] Chem. Phys. Lett. 2013, 557, 194
12. Clark, S. J.; Segall, M. D.; Pickard, C. J.; Hasnip, P. J.; Probert, M. J.; Refson, K.; Payne, M. C. First Principles Methods Using CASTEP Z. Kristallogr. 2005, 220, 567-570
13. Perdew, J. P.; Burke, K.; Wang, Y. Generalized Gradient Approximation for the Exchange-Correlation Hole of a Many-Electron System Phys. Rev. B 1996, 54, 16533-16539
14. Ortmann, F.; Bechstedt, F.; Schmidt, W. G. Semiempirical van der Waals Correction to the Density Functional Description of Solids and Molecular Structures Phys. Rev. B 2006, 73, 205101-1-205101-10
15. McNellis, E. R.; Meyer, J.; Reuter, K. Azobenzene at Coinage Metal Surfaces: Role of Dispersive van der Waals Interactions Phys. Rev. B 2009, 80, 205414-1-205414-10
16. Gao, S.-P.; Pickard, C. J.; Perlov, A.; Milman, V. Core-Level Spectroscopy Calculation and the Plane Wave Pseudopotential Method J. Phys.: Condens. Matter 2009, 21, 104203-1-104203-12
17. 2(110) Surface: Oxygen Depletion, Hydroxylation, Hydrogen Migration, and Water Adsorption Phys. Rev. B 2009, 79, 115410-1-115410-16
18. Abrahams, S. C.; Bernstein, J. L. Rutile: Normal Probability Plot Analysis and Accurate Measurement of Crystal Structure J. Chem. Phys. 1971, 55, 3206-3212
19. Yin, X.-L.; Calatayud, M.; Qiu, H.; Wang, Y.; Birkner, A.; Minot, C.; Wöll, Ch. Diffusion Versus Desorption: Complex Behavior of H Atoms on an Oxide Surface ChemPhysChem 2008, 9, 253-256
20. Palmer, M. H.; Moyes, W.; Spiers, M.; Rudyard, J. N. A. The Electronic Structure of Substituted Benzenes; A Study of Aniline, the Toluidines, Phenylenediamines and Fluoroanilines by Photoelectron Spectroscopy and Ab Initio Calculations J. Mol. Struct. 1979, 53, 235-249
21. Pehlke, E.; Scheffler, M. Evidence for Site-Sensitive Screening of Core Holes at the Si and Ge (001) Surface Phys. Rev. Lett. 1993, 71, 2338-2341
22. Pasquarello, A.; Hybertsen, M. S.; Car, R. Si 2p Core-Level Shifts in Small Molecules: A First Principles Study Phys. Scr. 1996, T66, 118-120
23. Naumkin, A. V.; Kraut-Vass, A.; Gaarenstroom, S. W.; Powell, C. J. NIST X-ray Photoelectron Spectroscopy Database, NIST Standard Reference Database 20, version 4.1; NIST: Gaithersburg, MD, 2012.