Cluster models of photocatalytic anatase TiO2 nanoparticles and their computational characterization

Catalysis Today

Volumn 252, Issue , 2015, Pages 168-176

  Vorontsov, Alexander V ^a  

^a BORESKOV INSTITUTE OF CATALYSIS   (Russian Federation)

Author keywords

DFT; HOMO; LUMO; Photocatalysis

Indexed keywords

CATALYST ACTIVITY; ELECTRONIC STRUCTURE; ENERGY GAP; NANOPARTICLES; OPTICAL BAND GAPS; PHOTOCATALYSIS;

ANATASE NANOPARTICLES; ANATASE TIO2 NANOPARTICLES; ELECTRONIC BAND GAPS; ENTHALPY OF FORMATION; HOMO; LUMO; QUANTUM SIZE EFFECTS; SEMI-EMPIRICAL METHODS;

TITANIUM DIOXIDE;

EID: 84930044581     PISSN: 09205861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cattod.2014.10.017     Document Type: Article

References (65)

1. 2 (0 0 1) surfaces Mol. Phys. 107 2009 1997 2003 10.1080/00268970903084961
2. 2 (0 0 1) slab Surf. Sci. 604 2010 1029 1033 10.1016/j.susc.2010.03.016
3. 2 (0 0 1) and (1 0 1) surfaces and their competitive adsorption predicted by periodic DFT calculations Mater. Chem. Phys. 124 2010 720 725 10.1016/j.matchemphys.2010.07.043
4. 2-anatase cluster models Surf. Sci. 600 2006 2457 2469 10.1016/j.susc.2006.04.004
5. 2-(0 0 1) J. Mol. Struct. Theochem. 709 2004 73 78 10.1016/j.theochem.2003.09.015
6. 2 anatase (0 0 1) surfaces Catal. Today 149 2010 218 223 10.1016/j.cattod.2009.05.002
7. 2 (1 0 1) and (0 0 1) surfaces: correlation between the binding energy and the CO stretching frequency Mol. Simul. 39 2013 245 249 10.1080/08927022.2012.717283
8. M. Calatayud, and C. Minot Effect of relaxation on structure and reactivity of anatase (1 0 0) and (0 0 1) surfaces Surf. Sci. 552 2004 169 179 10.1016/j.susc.2004.01.036
9. 2 photocatalyst: tuning light absorption and charge carrier separation by lead oxidation state Catal. Sci. Technol. 3 2013 2000 10.1039/c3cy00194f
10. D.-P. Song, M.-J. Chen, Y.-C. Liang, C.-Y. Wu, Z.-J. Xie, and Q.-S. Bai Molecular dynamics simulation study on surface structure and surface energy of anatase Model. Simul. Mater. Sci. Eng. 18 2010 075002 10.1088/0965-0393/18/7/075002
11. 2 Surf. Sci. 490 2001 116 124 10.1016/S0039-6028(01)01230-4
12. 2 anatase surfaces Phys. Rev. B 63 2001 10.1103/PhysRevB.63.155409.
13. Y. Ortega, O. Lamiel-Garcia, D.F. Hevia, S. Tosoni, J. Oviedo, and M.A. San-Miguel Theoretical study of the fluorine doped anatase surfaces Surf. Sci. 618 2013 154 158 10.1016/j.susc.2013.09.010
14. 2 Phys. Chem. Chem. Phys. 15 2013 11673 10.1039/c3cp51295a
15. Y. Lei, F. Niu, H. Mei, Q. Liu, C. Pan, and W. Xiao Adsorption and diffusion studies of an O adatom on anatase surfaces with first principles calculations Comput. Mater. Sci. 63 2012 58 65 10.1016/j.commatsci.2012.05.065
16. H.G. Yang, C.H. Sun, S.Z. Qiao, J. Zou, G. Liu, and S.C. Smith Anatase TiO2 single crystals with a large percentage of reactive facets Nature 453 2008 638 641 10.1038/nature06964
17. 2 anatase J. Am. Chem. Soc. 135 2013 18774 18777 10.1021/ja410685 m
18. 2 surfaces: structural and electronic properties Phys. Chem. Chem. Phys. 16 2014 4709 10.1039/c3cp54970d
19. 2 (1 0 1) surface J. Phys. Chem. C 118 2014 3514 3522 10.1021/jp409627p
20. 2: a thermochemical study based on first-principles calculations Phys. Chem. Chem. Phys. 15 2013 10824 10.1039/c3cp44498 h
21. 2 J. Phys. Chem. C 116 2012 10138 10149 10.1021/jp301862 m
22. 2 anatase (1 0 1) surfaces by DFT calculations J. Phys. Chem. B 104 2000 1300 1306 10.1021/jp993583b
23. 2 (1 0 1) anatase J. Phys. Chem. C 118 2014 1628 1639 10.1021/jp410420e
24. M. Vega-Arroyo, P.R. LeBreton, P. Zapol, L.A. Curtiss, and T. Rajh Quantum chemical study of TiO2/dopamine-DNA triads Chem. Phys. 339 2007 164 172 10.1016/j.chemphys.2007.06.037
25. 2(1 0 1) surface and the adsorption of di-, tri- and polyatomic gases: a DFT investigation J. Mol. Struct. 1061 2014 160 165 10.1016/j.molstruc.2013.12.069
26. 2 anatase (1 0 1) surface: a computational study on the functionalization of titania with Cl2Si(O)O adsorbate Comput. Theor. Chem. 993 2012 45 52 10.1016/j.comptc.2012.05.035
27. 2 anatase (1 0 1) surface by first-principles molecular dynamics Surf. Sci. 402 1998 219 222
28. 2 nanoparticles and photocatalytic reduction of metal ions J. Phys. Chem. B 101 1997 10688 10697
29. L.X. Chen, T. Rajh, W. Jager, J. Nedeljkovic, and M.C. Thurnauer X-ray absorption reveals surface structure of titanium dioxide nanoparticles J. Synchrotron Radiat. 6 1999 445 447
30. A. Tsipis, and C. Tsipis A theoretical study of molecular titanium oxide clusters: structure, bonding, vibrations and stability Phys. Chem. Chem. Phys. 1 1999 4453 4458
31. 2 J. Mol. Struct. Theochem. 626 2003 271 277 10.1016/S0166-1280(03)00108-8
32. 2 supported catalyst Kinet. Catal. 43 2002 223 232 10.1023/A:1015372512227
33. Y. Yang, H. Chen, and C. Ye Density functional studies of the adsorption for hydrated Zn(II) ion on anatase TiO2 (1 0 1) surface J. Mol. Struct. Theochem. 955 2010 75 77 10.1016/j.theochem.2010.05.034
34. Z.-W. Qu, and H. Zhu Do anionic titanium dioxide nano-clusters reach bulk band gap? A density functional theory study J. Comput. Chem. 2010 10.1002/jcc.21488
35. D.A. Trubitsyn, and A.V. Vorontsov Molecular and reactive adsorption of dimethyl methylphosphonate over (0 0 1) and (1 0 0) anatase clusters Comput. Theor. Chem. 1020 2013 63 71 10.1016/j.comptc.2013.07.031
36. D.E. Zavelev, G.M. Zhidomirov, and R.A. Kozlovskii Quantum chemical study of the mechanism of the catalytic oxyethylation of ethylene glycol on phosphorus-doped titanium dioxide: the role of the surface phosphoryl and hydroxyl groups of the catalyst Kinet. Catal. 54 2013 157 167 10.1134/S002315841302016X
37. D.R. Hummer, J.D. Kubicki, P.R.C. Kent, and P.J. Heaney Single-site monolayer surface hydration energy of anatase and rutile nanoparticles using density functional theory J. Phys. Chem. C 117 2013 26084 26090 10.1021/jp408345 v
38. T. Homann, T. Bredow, and K. Jug Adsorption of small molecules on the anatase(1 0 0) surface Surf. Sci. 555 2004 135 144 10.1016/j.susc.2003.12.039
39. 2 Phys. Chem. Chem. Phys. 8 2006 3232 10.1039/b518007b
40. H.S. Wahab, and A.D. Koutselos Computational modeling of the adsorption and •OH initiated photochemical and photocatalytic primary oxidation of nitrobenzene J. Mol. Model. 15 2009 1237 1244 10.1007/s00894-009-0487-0
41. L. Zhang, H. Ji, Y. Lei, and W. Xiao Oxygen adsorption on anatase surfaces and edges Appl. Surf. Sci. 257 2011 8402 8408 10.1016/j.apsusc.2011.04.091
42. T. Bredow, and K. Jug SINDO1 Study of photocatalytic formation and reactions of OH radicals at anatase particles J. Phys. Chem. 99 1995 285 291
43. P.C. Redfern, P. Zapol, L.A. Curtiss, T. Rajh, and M.C. Thurnauer Computational studies of catechol and water interactions with titanium oxide nanoparticles J. Phys. Chem. B 107 2003 11419 11427 10.1021/jp0303669
44. 2 nanoparticles J. Phys. Chem. B 104 2000 10348 10351 10.1021/jp002550p
45. 2 nanomaterials: analysis of key parameters controlling crystallization J. Am. Chem. Soc. 129 2007 13604 13612 10.1021/ja074064 m
46. 2 Phys. Rev. B 78 2008 10.1103/PhysRevB.78.214106
47. V. Luca Comparison of size-dependent structural and electronic properties of anatase and rutile nanoparticles J. Phys. Chem. C 113 2009 6367 6380 10.1021/jp808358 v
48. 2 nanoparticles Vib. Spectrosc. 137 2005 33 38
49. V. Luca, S. Djajanti, and R.F. Howe Structural electronic properties of sol-gel titanium oxides studied by X-ray absorption spectroscopy J. Phys. Chem. B 102 1998 10650 10657 10.1021/jp981644k
50. T.L. Hanley, V. Luca, I. Pickering, and R.F. Howe Structure of titania sol-gel films: a study by X-ray absorption spectroscopy J. Phys. Chem. B 106 2002 1153 1160 10.1021/jp012225 h
51. 2 surface Int. J. Quantum Chem. 70 1998 1055 1066 10.1002/(SICI)1097-461X(1998)70:4/5 < 1055::AID-QUA53 > 3.3.CO;2-Y
52. J.J.P. Stewart Optimization of parameters for semiempirical methods V: modification of NDDO approximations and application to 70 elements J. Mol. Model. 13 2007 1173 1213 10.1007/s00894-007-0233-4
53. 2 fixation in the cavity of the Rubisco enzyme using QM, QM/MM and linear-scaling DFT methods J. Mol. Model. 19 2013 2329 2334 10.1007/s00894-013-1773-4
54. A. Paasche, T. Schirmeister, and B. Engels Benchmark study for the cysteine-histidine proton transfer reaction in a protein environment: gas phase, COSMO, QM/MM approaches J. Chem. Theory Comput. 9 2013 1765 1777 10.1021/ct301082y
55. J.J.P. Stewart Application of the PM6 method to modeling the solid state J. Mol. Model. 14 2008 499 535 10.1007/s00894-008-0299-7
56. M. Korth Third-generation hydrogen-bonding corrections for semiempirical QM methods and force fields J. Chem. Theory Comput. 6 2010 3808 3816 10.1021/ct100408b
57. E.G. Gordeev, M.V. Polynski, and V.P. Ananikov Fast and accurate computational modeling of adsorption on graphene: a dispersion interaction challenge Phys. Chem. Chem. Phys. 15 2013 18815 10.1039/c3cp53189a
58. A. Lupan, A.-Z. Kun, F. Carrascoza, and R. Silaghi-Dumitrescu Performance comparison of computational methods for modeling alpha-helical structures J. Mol. Model. 19 2013 193 203 10.1007/s00894-012-1531-z
59. W. Sun, Y. Bu, and Y. Wang Interaction and protection mechanism between li@C60 and nucleic acid bases (NABs): performance of PM6-DH2 on noncovalent interaction of NABs-Li@C60 J. Comput. Chem. 33 2012 490 501 10.1002/jcc.22881
60. Y. Paukku, A. Michalkova, and J. Leszczynski Quantum-chemical comprehensive study of the organophosphorus compounds adsorption on zinc oxide surfaces J. Phys. Chem. C 113 2009 1474 1485 10.1021/jp807744a
61. J.P. Ceron-Carrasco, D. Jacquemin, J. Graton, S. Thany, and J.-Y. Le Questel New insights on the molecular recognition of imidacloprid with Aplysia californica AChBP: a computational study J. Phys. Chem. B 117 2013 3944 3953 10.1021/jp310242n
62. J.J.P. Stewart Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters J. Mol. Model. 19 2012 1 32 10.1007/s00894-012-1667-x
63. J.D.L. Dutra, M.A.M. Filho, G.B. Rocha, R.O. Freire, A.M. Simas, and J.J.P. Stewart Sparkle/PM7 lanthanide parameters for the modeling of complexes and materials J. Chem. Theory Comput. 2013 10.1021/ct301012h 130717090922008
64. J. Hostaš, J. Řezáč, and P. Hobza On the performance of the semiempirical quantum mechanical PM6 and PM7 methods for noncovalent interactions Chem. Phys. Lett. 568-569 2013 161 166 10.1016/j.cplett.2013.02.069
65. A. Correa, A. Poater, F. Ragone, and L. Cavallo A comparison of the performance of the semiempirical PM6 method versus DFT methods in Ru-catalyzed olefin metathesis V. Dragutan, A. Demonceau, I. Dragutan, E.S. Finkelshtein, Green Metathesis Chem. 2010 Springer Netherlands, Dordrecht 281 292 10.1021/ct301012h http://www.springerlink.com/index/10.1007/978-90-481-3433-5-17 (accessed March 3, 2014)