DFT investigation on structural stability, electronic properties and CO adsorption characteristics on anatase and rutile TiO2 nanostructures

Ceramics International

Volumn 40, Issue PB, 2014, Pages 16147-16158

  Nagarajan, V ^a   Chandiramouli, R ^a  

^a SASTRA UNIVERSITY   (India)

Author keywords

Adsorption; Electron affinity; HOMO LUMO; Titania Nanostructure

Indexed keywords

ADSORPTION; DENSITY FUNCTIONAL THEORY; ELECTRON AFFINITY; ELECTRONIC PROPERTIES; IONIZATION POTENTIAL; NANOSTRUCTURES; OXIDE MINERALS; STABILITY;

ADSORPTION CHARACTERISTIC; ADSORPTION PROPERTIES; DENSITY OF STATE; HOMO-LUMO; MULLIKEN POPULATION ANALYSIS; POINT SYMMETRY; STRUCTURAL STABILITIES; TITANIA NANOSTRUCTURES;

TITANIUM DIOXIDE;

EID: 84907858423     PISSN: 02728842     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ceramint.2014.07.046     Document Type: Article

References (37)

1. K. Subbulakshmi, R. Pandeeswari, and B.G. Jeyaprakash Surface morphology dependent TMA sensing response of spray deposited ZnO thin films Superlattices Microstruct. 65 2014 219 226
2. T. Miyasaka, N. Ikeda, T.N. Murakami, and K. Teshima Light energy conversion and storage with soft carbonaceous materials that solidify mesoscopic electrochemical interfaces Chem. Lett. 36 2007 480 487
3. 2 nanocrystals with exposed {001} facets Nano Lett. 9 2009 2455 2459
4. J.K. Burdett, T. Hughbanks, G.J. Miller, J.W. Richardson Jr., and J.V. Smith 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. 109 1987 3639 3646
5. Xi Pan, Qiu-xia Cai, Wu-lin Chen, Gui-lin Zhuang, Xiao-nian Li, and Jian-guo Wang A DFT study of gas molecules adsorption on the anatase (001) nanotube arrays Comput. Mater. Sci. 67 2013 174 181
6. 2 Comput. Mater. Sci. 45 2009 223 228
7. 2 and first-principles study for electronic structure J. Solid State Chem. 184 2011 2053 2060
8. 2 rutile and anatase polytypes: performances of different exchange-correlation functionals J. Chem. Phys. 126 2007 154703
9. W. Martienssen, and O. Madelung Numerical Data and Functional Relationships in Science and Technology (Landolt-Börnstein New Series) 1996 Springer New York 371
10. S.-D. Mo, and W.Y. Ching Electronic and optical properties of three phases of titanium dioxide: rutile, anatase, and brookite Phys. Rev. B 51 1995 13023 13032
11. L.Y. Mu, J.J. Hyun, A.J. Hyung, J.Y. Sun, J.K. Ok, H.K. Seog, and K.B. Hoon Nickel-doped titanium oxide films prepared by chemical solution deposition J. Ceram. Proc. Res. 6 2005 302 304
12. T. Umebayashi, T. Yamaki, H. Itoh, and K. Asai Band gap narrowing of titanium dioxide by sulfur doping Appl. Phys. Lett. 81 2002 454
13. 2 photocatalysis and related surface phenomena Surf. Sci. Rep. 63 2008 515 582
14. G.K. Mor, O.K. Varghese, M. Paulose, K.G. Ong, and C.A. Grimes Fabrication of hydrogen sensors with transparent titanium oxide nanotube-array thin films as sensing elements Thin Solid Films 496 2006 42 48
15. 2 nanotube arrays sensitized with a donor-antenna dye Nano Lett. 8 6 2008 1654 1659
16. 2 particles and their roles in photocatalytic reactions New J. Chem. 26 2002 1167 1170
17. U. Diebold The surface science of titanium dioxide Surf. Sci. Rep. 48 2003 53 229
18. 2(001) Surf. Sci. Lett. 545 2003 L741 L746
19. 2 surface and structure modification Appl. Catal. A: Gen. 367 2009 130 137
20. 2 surfaces modified by high-energy electron-beams under ambient pressure Radiat. Phys. Chem. 79 2010 696 700
21. 2 nanoparticles Nat. Chem. 1038 2011 489 492
22. 2 with and without O vacancy Solid. State. Commun. 165 2013 15 18
23. F. Han, V.S.R. Kambala, M. Srinivasan, D. Rajarathnam, and R. Naidu Tailored titanium dioxide photocatalysts for the degradation of organic dyes in wastewater treatment: a review Appl. Catal. A: Gen. 359 2009 25 40
24. 2 J. Phys. Chem. Solids 69 2008 383 386
25. 2(001) surface studied by STM, core-level spectroscopies and DFT calculations Chem. Phys. Lett. 454 2008 350
26. 2 J. Catal. 241 2006 56
27. 2 nanocomposites (M=Ag, Pd, Au, Pt) and their optical properties, CO oxidation performance, and antibacterial effect Nano Res. 3 2010 244 255
28. B.K. Min, and C.M. Friend Heterogeneous gold-based catalysis for green chemistry: low-temperature co oxidation and propene oxidation Chem. Rev. 107 2007 2709
29. 2(110) J. Phys. Chem. B 110 2006 6229 6235
30. 2-B (100) Surfaces J. Phys. Chem. C 115 2011 8622
31. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, Ö. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian, Inc., Wallingford CT, 2009.
32. A.D. Becke Density-functional exchange-energy approximation with correct asymptotic behavior Phys. Rev. A 38 1988 3098
33. A.D. Becke Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 98 1993 1372
34. N.M. O'Boyle, A.L. Tenderholt, and K.M. Langner A library for package-independent computational chemistry algorithms J. Comp. Chem. 29 2008 839 845
35. V. Nagarajan, and R. Chandiramouli Investigation on the structural stability and electronic properties of InSb nanostructures - a DFT approach Alex. Eng. J. 53 2014 437 444
36. S. Sriram, R. Chandiramouli, D. Balamurugan, and A. Thayumanvan A DFT study on the structural and electronic properties of ZnTe nanoclusters Eur. Phys. J. Appl. Phys. 62 2013 30101
37. C.G. Zhan, J.A. Nichols, and D.A. Dixon Ionization potential, electron affinity, electronegativity, hardness, and electron excitation energy: molecular properties from density functional theory orbital energies J. Phys. Chem. 107A 2003 4184 4195