Spherical versus Faceted Anatase TiO2 Nanoparticles: A Model Study of Structural and Electronic Properties

Journal of Physical Chemistry C

Volumn 119, Issue 35, 2015, Pages 20735-20746

  Fazio, Gianluca ^a   Ferrighi, Lara ^a   Di Valentin, Cristiana ^a  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC PROPERTIES; IONIZATION POTENTIAL; NANOPARTICLES; STRUCTURAL PROPERTIES; TITANIUM DIOXIDE;

ANATASE TIO2 NANOPARTICLES; COMPUTATIONAL STUDIES; COORDINATION SITES; FINITE-SIZED SYSTEMS; FUNDAMENTAL BUILDING BLOCKS; SPACE DISTRIBUTION; SPHERICAL NANOPARTICLES; STRUCTURAL AND ELECTRONIC PROPERTIES;

TIO2 NANOPARTICLES;

EID: 84940840192     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b06384     Document Type: Article

References (39)

1. Bai, J.; Zhou, B. Titanium Dioxide Nanomaterials for Sensor Applications Chem. Rev. 2014, 114, 10131-10176 10.1021/cr400625j
2. Bai, Y.; Mora-Seró, I.; De Angelis, F.; Bisquert, J.; Wang, P. Titanium Dioxide Nanomaterials for Photovoltaic Applications Chem. Rev. 2014, 114, 10095-10130 10.1021/cr400606n
3. Ma, Y.; Wang, X.; Jia, Y.; Chen, X.; Han, H.; Li, C. Titanium Dioxide-based Nanomaterials for Photocatalytic Fuel Generations Chem. Rev. 2014, 114, 9987-10043 10.1021/cr500008u
4. 2 Photocatalysis: Mechanisms and Materials Chem. Rev. 2014, 114, 9919-9986 10.1021/cr5001892
5. 2 Nanomaterials for Renewable Energy Applications Chem. Rev. 2014, 114, 9662-9707 10.1021/cr5000893
6. Rajh, T.; Dimitrijevic, N. M.; Bissonnette, M.; Koritarov, T.; Konda, V. Titanium Dioxide in the Service of the Biomedical Revolution Chem. Rev. 2014, 114, 10177-10216 10.1021/cr500029g
7. Cargnello, M.; Gordon, T. R.; Murray, C. B. Solution-Phase Synthesis of Titanium Dioxide Nanoparticles and Nanocrystals Chem. Rev. 2014, 114, 9319-9345 10.1021/cr500170p
8. Saponjic, Z. V.; Dimitrijevic, N. M.; Tiede, D. M.; Goshe, A. J.; Zuo, X. B.; Chen, L. X.; Barnard, A. S.; Zapol, P.; Curtiss, L.; Rajh, T. Shaping Nanometer-Scale Architecture through Surface Chemistry Adv. Mater. 2005, 17, 965-971 10.1002/adma.200401041
9. Zhu, H. Y.; Lan, Y.; Gao, X. P.; Ringer, S. P.; Zheng, Z. F.; Song, D. Y.; Zhao, J. C. Phase Transition between Nanostructures of Titanate and Titanium Dioxides via Simple Wet-Chemical Reactions J. Am. Chem. Soc. 2005, 127, 6730-6736 10.1021/ja044689+
10. Menzel, R.; Peiro, A. M.; Durrant, J. R.; Shaffer, M. S. P. Impact of Hydrothermal Processing Conditions on High Aspect Ratio Titanate Nanostructures Chem. Mater. 2006, 18, 6059-6068 10.1021/cm061721l
11. 2 Nanostructured Materials: Synthesis, Properties, and Applications Adv. Mater. 2006, 18, 2807-2824 10.1002/adma.200502696
12. 4 to Engineer Morphology, Oxygen Vacancy Concentration, and Photocatalytic Activity J. Am. Chem. Soc. 2012, 134, 6751-6761 10.1021/ja300823a
13. 2 Phys. Rev. B: Condens. Matter Mater. Phys. 2004, 70, 235403 10.1103/PhysRevB.70.235403
14. (4-n)+ Complexes J. Colloid Interface Sci. 2002, 252, 339-346 10.1006/jcis.2002.8454
15. Krukau, A. V.; Vydrov, O. A.; Izmaylov, A. F.; Scuseria, G. E. Influence of the Exchange Screening Parameter on the Performance of Screened Hybrid Functionals J. Chem. Phys. 2006, 125, 224106 10.1063/1.2404663
16. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields J. Phys. Chem. 1994, 98, 11623-11627 10.1021/j100096a001
17. Becke, A. D. Density-functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652 10.1063/1.464913
18. 2 Nanoparticle Phase and Shape Transitions Controlled by Surface Chemistry Nano Lett. 2005, 5, 1261-1266 10.1021/nl050355m
19. Hummer, D. R.; Kubicki, J. D.; Kent, P. R. C; Post, J. E.; Heaney, P. J. Origin of Nanoscale Phase Stability Reversals in Titanium Oxide Polymorphs J. Phys. Chem. C 2009, 113, 4240-4245 10.1021/jp811332w
20. Li, Y.-F.; Liu, Z.-P. Particle Size, Shape and Activity for Photocatalysis on Titania Anatase Nanoparticles in Aqueous Surroundings J. Am. Chem. Soc. 2011, 133, 15743-15752 10.1021/ja206153v
21. 2 Nanocrystals: Effect of Saturation and Sintering Energy Environ. Sci. 2013, 6, 1221-1229 10.1039/c3ee24100a
22. 2 Nanostructures: from Nanocrystals to Nanorods ACS Appl. Mater. Interfaces 2014, 6, 2471-2478 10.1021/am404293x
23. 2 Phases: Bulk, Surfaces, and Nanomaterials Chem. Rev. 2014, 114, 9708-9753 10.1021/cr500055q
24. 2 Nanocrystals J. Phys. Chem. C 2015, 119, 1913-1920 10.1021/jp511529u
25. Naicker, P. K.; Cummings, P. T.; Zhang, H.; Banfield, J. F. Characterization of Titanium Dioxide Nanoparticles Using Molecular Dynamics Simulations J. Phys. Chem. B 2005, 109, 15243-15249 10.1021/jp050963q
26. Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N. M.; Bush, I. J.; et al., CRYSTAL14 User's Manual; University of Torino: Torino, 2014.
27. Burdett, J. K.; Hughbanks, T.; Miller, G. J.; Richardson, J. W.; Smith, J. V. Structural-Electronic Relationships in Inorganic Solids: Powder Neutron Diffraction Studies of the Rutile and Anatase Polymorphs of Titanium Dioxide at 15 and 295 K J. Am. Chem. Soc. 1987, 109, 3639-3646 10.1021/ja00246a021
28. Connolly, M. L. J. Appl. Crystallogr. 1983, 16, 548-558 10.1107/S0021889883010985
29. Connolly, M. L. Solvent-accessible Surfaces of Proteins and Nucleic Acids Science 1983, 221, 709-713 10.1126/science.6879170
30. Barnard, A. S.; Zapol, P. Predicting the Energetics, Phase Stability, and Morphology Evolution of Faceted and Spherical Anatase Nanocrystals J. Phys. Chem. B 2004, 108, 18435-18440 10.1021/jp0472459
31. 2 by Surface Modification with Vitamin C J. Phys. Chem. B 1999, 103, 3515-3519 10.1021/jp9901904
32. 2-Oligonucleotide Nanocomposites Nat. Mater. 2003, 2, 343-346 10.1038/nmat875
33. 2/DNA Nanoconjugates Chem.-Eur. J. 2008, 14, 1492-1498 10.1002/chem.200701030
34. 2 Nanoparticles and Photocatalytic Reduction of Metal Ions J. Phys. Chem. B 1997, 101, 10688-10697 10.1021/jp971930g
35. 2 Nanoparticles: Molecular Dynamic Simulations J. Nanopart. Res. 2013, 15, 1584 10.1007/s11051-013-1584-7
36. 2 Calculated by the HSE06 Hybrid Functional: Dopant Passivation by Carrier Self-trapping Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 83, 155207 10.1103/PhysRevB.83.155207
37. Stein, T.; Eisenberg, H.; Kronik, L.; Baer, R. Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method Phys. Rev. Lett. 2010, 105, 266802 10.1103/PhysRevLett.105.266802
38. Baerends, E. J.; Gritsenko, O. V.; van Meer, R. The Kohn-Sham gap, the Fundamental Gap and the Optical Gap: the Physical Meaning of Occupied and Virtual Kohn-Sham Orbital Energies Phys. Chem. Chem. Phys. 2013, 15, 16408-16425 10.1039/c3cp52547c
39. 2 Nanoparticles Investigated by Ab Initio Simulations J. Phys. Chem. C 2014, 118, 29928-29942 10.1021/jp509830w