Adsorption and oxidation of oxalic acid on anatase TiO2 (001) surface: A density functional theory study

Journal of Colloid and Interface Science

Volumn 454, Issue , 2015, Pages 180-186

  Sun, Tao ^a   Wang, Yun ^a   Zhang, Haimin ^b   Liu, Porun ^a   Zhao, Huijun ^a,b  

^a GRIFFITH UNIVERSITY   (Australia)

^b INSTITUTE OF SOLID STATE PHYSICS   (China)

Author keywords

Adsorption; Anatase (001) surface; Density functional theory; Oxalic acid; Van der waals interactions

Indexed keywords

ADSORPTION; OXALIC ACID; TITANIUM DIOXIDE; VAN DER WAALS FORCES;

ADSORPTION PROPERTIES; ADSORPTION STRUCTURES; DENSITY FUNCTIONAL THEORY STUDIES; DISPERSION CORRECTION; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; OXIDATION MECHANISMS; POSITIVE CORRELATIONS; VAN DER WAALS INTERACTIONS;

DENSITY FUNCTIONAL THEORY;

OXALIC ACID; TITANIUM DIOXIDE;

ADSORPTION KINETICS; ARTICLE; DENSITY FUNCTIONAL THEORY; DISPERSION; DISSOCIATION; ENERGY; MOLECULAR INTERACTION; OXIDATION; PRIORITY JOURNAL; SURFACE PROPERTY;

EID: 84929991198     PISSN: 00219797     EISSN: 10957103     Source Type: Journal    
DOI: 10.1016/j.jcis.2015.05.016     Document Type: Article

References (42)

1. Fujishima A., Zhang X.T., Tryk D.A. Surf. Sci. Rep. 2008, 63:515-582.
2. Chen X., Mao S.S. Chem. Rev. 2007, 107:2891-2959.
3. Schneider J., Matsuoka M., Takeuchi M., Zhang J.L., Horiuchi Y., Anpo M., Bahnemann D.W. Chem. Rev. 2014, 114:9919-9986.
4. Berger T., Rodes A., Gomez R. Phys. Chem. Chem. Phys. 2010, 12:10503-10511.
5. Ivanova I., Schneider J., Gutzmann H., Kliemann J.O., Gartner F., Klassen T., Bahnemann D., Mendive C.B. Catal. Today 2013, 209:84-90.
6. Jiang D.L., Zhao H.J., Zhang S.Q., John R. J. Catal. 2004, 223:212-220.
7. Kulas J., Rousar I., Krysa J., Jirkovsky J. J. Appl. Electrochem. 1998, 28:843-853.
8. Mendive C.B., Bredow T., Feldhoff A., Blesa M.A., Bahnemann D. Phys. Chem. Chem. Phys. 2009, 11:1794-1808.
9. Herrmann J.M., Mozzanega M.N., Pichat P. J. Photochem. 1983, 22:333-343.
10. Kosanic M.M. J. Photochem. Photobio. A 1998, 119:119-122.
11. Krysa J., Vodehnal L., Jirkovsky J. J. Appl. Electrochem. 1999, 29:429-435.
12. Henderson M.A. Surf. Sci. Rep. 2011, 66:185-297.
13. Linsebigler A.L., Lu G.Q., Yates J.T. Chem. Rev. 1995, 95:735-758.
14. Mendive C.B., Bredow T., Blesa M.A., Bahnemann D.W. Phys. Chem. Chem. Phys. 2006, 8:3232-3247.
15. Mendive C.B., Bredow T., Feldhoff A., Blesa M., Bahnemann D. Phys. Chem. Chem. Phys. 2008, 10:1960-1974.
16. Gong X.-Q., Selloni A., Vittadini A. J. Phys. Chem. B 2006, 110:2804-2811.
17. Liu H., Wang X., Pan C., Liew K.M. J. Phys. Chem. C 2012, 116:8044-8053.
18. Sun T., Wang Y., Al-Manun M., Zhang H.M., Liu P.R., Zhao H.J. RSC Adv. 2015, 5:12860-12865.
19. Kresse G., Hafner J. Phys. Rev. B: Condens. Matter. 1993, 47:558-561.
20. Kresse G., Furthmuller J. Comput. Mater. Sci. 1996, 6:15-50.
21. Kresse G., Joubert D. Phys. Rev. B: Condens. Matter. 1999, 59:1758-1775.
22. Vanderbilt D. Phys. Rev. B: Condens. Matter. 1990, 41:7892-7895.
23. Kresse G., Hafner J. J. Phys.: Condens. Matter. 1994, 6:8245-8257.
24. Perdew J.P., Burke K., Ernzerhof M. Phys. Rev. Lett. 1996, 77:3865-3868.
25. Wang Y., Sun T., Liu X.L., Zhang H.M., Liu P.R., Yang H.G., Yao X.D., Zhao H.J. Phys. Rev. B: Condens. Matter. 2014, 90:045304.
26. Wang Y., Zhang H.M., Liu P.R., Sun T., Li Y.B., Yang H.G., Yao X.D., Zhao H.J. J. Mater. Chem. A 2013, 1:12948-12953.
27. Wang Y., Zhang H.M., Liu P.R., Yao X.D., Zhao H.J. RSC Adv. 2013, 3:8777-8782.
28. Wang Y., Hush N.S., Reimers J.R. J. Phys. Chem. C 2007, 111:10878.
29. Henkelman G., Arnaldsson A., Jonsson H. Comp. Mater. Sci. 2006, 36:354-360.
30. Bader R. Atoms in Molecules: A Quantum Theory 1990, Oxford University Press, New York.
31. Wang Y., Zhang H.M., Han Y.H., Liu P.R., Yao X.D., Zhao H.J. Chem. Commun. 2011, 47:2829-2831.
32. Hellwege K.H., Hellwege A.M. Structure Data of Free Polyatomic Molecules 1976, Springer-Verlag, Berlin.
33. Zhao W., Tian F.H., Wang X., Zhao L., Wang Y., Fu A., Yuan S., Chu T., Xia L., Yu J.C., Duan Y. J. Colloid Interf. Sci. 2014, 430:18-23.
34. Gong X.Q., Selloni A. J. Phys. Chem. B 2005, 109:19560-19562.
35. Bjorkman T., Gulans A., Krasheninnikov A.V., Nieminen R.M. Phys. Rev. Lett. 2012, 108:235502.
36. Dobson J.F., White A., Rubio A. Phys. Rev. Lett. 2006, 96:073201.
37. Klimes J., Bowler D.R., Michaelides A. Phys. Rev. B: Condens. Matter. 2011, 83:195131.
38. Bjorkman T., Gulans A., Krasheninnikov A.V., Nieminen R.M. J. Phys.: Condens. Matter. 2012, 24.
39. Tillotson M.J., Brett P.M., Bennett R.A., Grau-Crespo R. Surf. Sci. 2015, 632:142-153.
40. Bucko T., Lebegue S., Hafner J., Angyan J.G. Phys. Rev. B 2013, 87:064110.
41. Bucko T., Lebegue S., Angyan J.G., Hafner J. J. Chem. Phys. 2014, 141:034114.
42. Bucko T., Lebegue S., Hafner J., Angyan J.G. J. Chem. Theor. Comput. 2013, 9:4293-4299.