Quantum-chemical study of the interface formed by carboxylic species on TiO2 nanoparticles. 1. Nanoparticle surface
Source abstract
Abstract
The current paper presents results of a quantum-chemical study of the surface structure of nanoparticles of both rutile and anatase crystallographic modifications. Different stages of the surface relaxation are discussed. Water adsorption is considered. The calculations were performed in the spd-basis by using semi-empirical quantum-chemical codes, both sequential and parallel. The results are mainly addressed to the study of the interface formed by titania nanoparticles and a set of carboxylated species, namely, benzoic, bi-isonicotinic acids as well as tris-(2,2'-debipyridine) Fe(II) complex placed on the surface of either rutile or anatase polymorphs.
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Research context
OpenAlex topics: TiO2 Photocatalysis and Solar Cells · Advanced Photocatalysis Techniques · Iron oxide chemistry and applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (89)
Show source-provided references
1. S.P. Bates · Surf. Sci. · 1997 · 385 · 38610.1016/S0039-6028(97)00265-3 ↗
2. D.D. Beck · J. Phys. Chem. · 1986 · 90 · 312310.1021/j100405a018 ↗
3. P.K. Berzigiyarov · Int. Quant. Chem. · 2002 · 88 · 44910.1002/qua.10193 ↗
4. Th. Bredow · Chem. Phys. Lett. · 1994 · 223 · 8910.1016/0009-2614(94)00408-0 ↗
5. Th. Bredow · Surf. Sci. · 1995 · 327 · 39810.1016/0039-6028(94)00851-5 ↗
6. G.E. Brown · Chem. Rev. · 1999 · 99 · 7710.1021/cr980011z ↗
7. G. Charlton · Phys. Rev. Lett. · 1997 · 78 · 49510.1103/PhysRevLett.78.495 ↗
8. D.T. Cromer · J. Am. Chem. Soc. · 1955 · 77 · 470810.1021/ja01623a004 ↗
9. M.P. Dare-Edwards · Trans. Faraday Soc. · 1980 · 70 · 285
10. U. Diebold · Surf. Sci. · 1998 · 411 · 13710.1016/S0039-6028(98)00356-2 ↗
11. U. Diebold · Surf. Sci. Rep. · 2003 · 48 · 5310.1016/S0167-5729(02)00100-0 ↗
12. P. Dufour · J. Am. Chem. Soc. · 1992 · 114 · 424810.1021/ja00037a031 ↗
13. R.A. Evarestov · Fizika Tverdogo Tela · 2001 · 43 · 174
14. A. Fahmi · Phys. Rev. B · 1993 · 47 · 1171710.1103/PhysRevB.47.11717 ↗
15. A. Fahmi · Surf. Sci. · 1994 · 304 · 34310.1016/0039-6028(94)91345-5 ↗
16. K.F. Ferris · J. Vac. Sci. Technol. A · 1998 · 16 · 95610.1116/1.581219 ↗
17. D.N. Furlong · J. Phys. Chem. · 1986 · 90 · 110710.1021/j100278a029 ↗
18. J. Goniakowski · Surf. Sci. · 1996 · 350 · 14510.1016/0039-6028(95)01252-4 ↗
19. J. Goniakowski · Phys. Rev. B · 1996 · 53 · 95710.1103/PhysRevB.53.957 ↗
20. Goroshchenko Ya.G. 1970. Khimija titana (Chemistry of Titanium), Part 1. Naukowa dumka; Kiev.
21. A.G. Grebenjuk · React. Kinet. Catal. Lett. · 1993 · 50 · 25710.1007/BF02062220 ↗
22. V.M. Gun’ko · J. Coll. Interf. Sci. · 1997 · 188 · 3910.1006/jcis.1996.4728 ↗
23. Q. Guo · Surf. Sci. · 1997 · 393 · 110.1016/S0039-6028(97)00625-0 ↗
24. K.I. Hadjiivanov · Chem. Soc. Rev. · 1996 · 25 · 6110.1039/cs9962500061 ↗
25. W. Hebenstreit · Phys. Rev. B · 2000 · 64 · R16344
26. M.A. Henderson · Surf. Sci. Rep. · 2002 · 46 · 110.1016/S0167-5729(01)00020-6 ↗
27. R. Hengerer · Surf. Sci. · 2000 · 460 · 16210.1016/S0039-6028(00)00527-6 ↗
28. V.E. Henrich · 1994
29. Herman G.S., Z. Dohnalek, N. Ruzycki & U. Diebold, 2003. J. Phys. Chem. B. xxx: xx
30. J.A. Jones · J. Chem. Soc., Faraday Soc. I. · 1972 · 68 · 90710.1039/f19726800907 ↗
31. T. Kawai · Surf. Sci. · 1979 · 81 · L64010.1016/0039-6028(79)90127-4 ↗
32. L. Kavan · J. Am. Chem. Soc. · 1996 · 118 · 671610.1021/ja954172l ↗
33. Khavryutchenko V., E. Sheka, M. Aono & D.-H. Huang 1996. Phys. Low-Dim. Struct., No. 11/12: 1.
34. Khavryutchenko V., E. Sheka, D.-H. Huang & M. Aono 1998. Phys. Low-Dim. Struct., No. 3/4: 81.
35. D.V. Konarev · Russian Chem. Rev. · 1999 · 68 · 193810.1070/RC1999v068n01ABEH000460 ↗
36. J.P. LaFemina · Crit. Rev. Surf. Chem. · 1994 · 3 · 297
37. Laikov D.N., 2000. Satellite Symp. 10th Intern. Cong. Quantum Chem., Menton, June 11–14, 2000.10.1049/ic:20000683 ↗
38. 1991
39. P.J.D. Lindan · Chem. Phys. Lett. · 1996 · 261 · 24610.1016/0009-2614(96)00934-7 ↗
40. P.J.D. Lindan · Faraday Discuss. Chem. Soc. · 1997 · 106 · 13510.1039/a702103h ↗
41. P.J.D. Lindan · Phys. Rev. Lett. · 1998 · 80 · 76210.1103/PhysRevLett.80.762 ↗
42. V.V. Lobanov · Zh. Fiz. Khimii · 1996 · 70 · 2267
43. MBC-1000M, 1999, Manufacture of the Joint Super Computer Center (Moscow, Russia). http://www.jscc.ru/ cgi-bin/show.cgi?/about.html%203#hardres.
44. K.F. McCarty · Surf. Sci. · 2003 · 540 · 15710.1016/S0039-6028(03)00824-0 ↗
45. Sh.-Di Mo · Phys. Rev. B · 1995 · 51 · 1302310.1103/PhysRevB.51.13023 ↗
46. P.M. Murray · Phys. Rev. Lett. · 1994 · 72 · 68910.1103/PhysRevLett.72.689 ↗
47. M.K. Nazeeruddin · Helv. Chim. Acta · 1990 · 73 · 178810.1002/hlca.19900730624 ↗
48. E.A. Nikitina · Phys. Low-Dim. Struct. · 2001 · 1 · 31
49. Nikitina E.A., E.F. Sheka & M. Aono., in press.
50. H. Onishi · Bull. Chem. Soc. Jpn. · 1995 · 68 · 383110.1246/bcsj.68.2447 ↗
51. B. O’Regan · Nature · 1991 · 353 · 73710.1038/353737a0 ↗
52. B. O’Regan · J. Phys. Chem. · 1990 · 94 · 872010.1021/j100387a017 ↗
53. L. Patthey · J. Chem. Phys. · 1999 · 110 · 591310.1063/1.478491 ↗
54. M. Primet · J. Phys. Chem. · 1971 · 75 · 121610.1021/j100679a007 ↗
55. M. Ramamoorthy · Phys. Rev. B · 1994 · 49 · 1672110.1103/PhysRevB.49.16721 ↗
56. P. Reinhardt · Phys. Rev. B · 1994 · 50 · 1201510.1103/PhysRevB.50.12015 ↗
57. C.N. Satterfield · 1991
58. R. Schaub · Phys. Rev. Lett. · 2001 · 87 · 26610410.1103/PhysRevLett.87.266104 ↗
59. A. Selloni · Surf. Sci. · 1998 · 402 · 402
60. Sheka E., 1999. In: Materials Science of Carbides, Nitrides and Borides. Gogotsi Y.G. and Andrievski R.A. eds. Kluwer Ac. Publishers, p. 155.10.1007/978-94-011-4562-6_10 ↗
61. E. Sheka · J. Nanopart. Res. · 2003 · 5 · 41910.1023/B:NANO.0000006089.93943.9e ↗
62. Sheka E., E. Nikitina,V. Zayetz, J. Schoonman & A. Goossens, 1999. Book of Abstracts of Annual Scientific Meeting ESF-NANO 1999. Gerhard-Mercator-University of Duisburg, p. 24-1.10.1023/A:1010029329286 ↗
63. Sheka E., E. Nikitina,V. Zayatz, J. Schoonman & Goossens A, 2000. In Book of Abstracts of the Third Joint ESF-NSF Symposium on “Nanoparticles: Applications in Materials Science and Environmental Science and Engineering”, Dublin, Ireland, September 6, 2000. Gerhard-Mercator-I University of Duisburg, p. 70.
64. E.F. Sheka · Surf. Sci. · 2003 · 532–535 · 75410.1016/S0039-6028(03)00458-8 ↗
65. Sheka E., E. Nikitina,V. Zayets & J. Schoonman, 2003a. 7th (electronic) Session of the V.A. Fock School on Quantum and Computational Chemistry. Moscow, 15 November – 15 December 2003, Abstract 864, paper RS03-62.
66. Sheka E.F., V.A. Zayets & I.Ya. Ginzburg, 2003b. 7th (electronic) Session of the V.A.Fock School on Quantum and Computational Chemistry. Moscow, 15 November – 15 December 2003, Abstract 866, paper RS03-64.
67. Sheka, E.F., & V.A. Zayets. J. Naopart. Res., in press.
68. V. Shklover · Chem. Mat. · 1997 · 9 · 43010.1021/cm950502p ↗
69. B. Silvi · J. Phys. Chem. Sol. · 1991 · 52 · 100510.1016/0022-3697(91)90029-Y ↗
70. Soos Z.G. & D.J. Klein 1975. In: Foster R. ed. Molecular Association, Vol. 1, Academic Press, London and New York, p. 1.S
71. P. Sorantin · Inorg. Chem. · 1992 · 31 · 56710.1021/ic00030a009 ↗
72. W.H. Strehlow · J. Phys. Chem. Ref. Data · 1973 · 2 · 16310.1063/1.3253115 ↗
73. H. Tang · Solid State Commun. · 1993 · 87 · 84710.1016/0038-1098(93)90427-O ↗
74. P.W. Tasker · J. Phys. C · 1979 · 12 · 497710.1088/0022-3719/12/22/036 ↗
75. G.D. Ulrich · Comb. Sci. Techn. · 1971 · 4 · 4710.1080/00102207108952471 ↗
76. VanVeen J.A.R., F.T.G. Veltmaat & G. Jonkers 1985. J. Chem. Soc. Chem. Commun. 1656.10.1039/c39850001656 ↗
77. J.A.R. VanVeen · Zeitschr. Physk. Chem. Neue Folge · 1989 · 162 · 21510.1524/zpch.1989.162.Part_2.215 ↗
78. A. Vitadini · Phys. Rev. Lett. · 1998 · 81 · 295410.1103/PhysRevLett.81.2954 ↗
79. D. Vogtenhuber · Phys. Rev. B · 1994 · 49 · 209910.1103/PhysRevB.49.2099 ↗
80. K.B. Wiberg · Tetrahedron · 1968 · 24 · 108310.1016/0040-4020(68)88057-3 ↗
81. S.P. Yatzyuk · Zh. Fiz. Khim. · 1988 · 62 · 1940
82. Zayets, V.A. 1991. CLUSTER-Z2 Quantum-Chemical Software (spd-Basis). Institute of Surface Chemistry NAN of the Ukraine, Kiev.
83. V.A. Zayets · 2001
84. Zayets V.A., 2001b. NDDO-WF parameters of Ti atoms, Kiev.
85. V.A. Zayets · Zh. Struct. Khim. · 2002 · 43 · 372
86. V.A. Zayets · Zh. Struct. Khim. · 1993 · 39 · 163
87. V.A. Zayets · Zh. Struct. Khim. · 1998 · 40 · 111
88. Zayets, V.A. & E.F. Sheka, 2002. NDDO-WF parameters of Ti atoms, Chernogolovka.
89. J. Ziolkowski · Surf. Sci. · 1989 · 209 · 53610.1016/0039-6028(89)90095-2 ↗