DFT study of the adsorption of Ni on Anatase (001) surface

Computational and Theoretical Chemistry

Volumn 981, Issue , 2012, Pages 59-67

  Escamilla Roa, E ^a   Timon V ^b   Hernandez Laguna A ^b  

^a INSTITUTO DE ASTROFÍSICA DE ANDALUCÍA CSIC   (Spain)

^b INSTITUTO ANDALUZ DE CIENCIAS DE LA TIERRA   (Spain)

Author keywords

(001) Surface; Adsorption; Anatase; DFT; Ni; Spin density; TiO 2

Indexed keywords

EID: 84855849574     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2011.11.046     Document Type: Article

References (43)

1. Diebold U. The surface science of titanium dioxide. Surf. Sci. Rep. 2003, 48:53-229.
2. 3. React. Kinet. Catal. Lett. 2005, 86:157-162.
3. Józwiak W.K., Ignaczak W., Fedorov R. Rhodium catalysts on SiO2, TiO2 and SiO2-TiO2 for reforming of methane with carbon dioxide. Russian J. Phys. Chem. 2005, 79:1047-1053.
4. Takanabe K., Nagaoka K., Nariai K., Aika K.-i. Titania-supported cobalt and nickel bimetallic catalysts for carbon dioxide reforming of methane. J. Catal. 2005, 232:268-275.
5. 2 reforming and its relation with titania bulk crystal structure. J. Catal. 2005, 230:75-85.
6. Takanabe K., Nagakoa K., Aika K-i. Improved resistance against coke deposition of titania supported cobalt and nickel bimetallic catalysts for carbon dioxide reforming of methane. Catal. Lett. 2005, 102:153-157.
7. 2 catalyst for high pressure dry reforming of methane and its modification by other metals. Studies in Surface Science and Catalysis 2004, 187-192. Elsevier. B. Xinhe, X. Yide (Eds.).
8. 2 (001) surface. Phys. Rev. Lett. 2000, 84:3354-3357.
9. 2 (001). Surf. Sci. 2000, 447:201-211.
10. Poirier G.E., Hance B.K., White J.M. Scanning tunneling microscopic and Auger electron spectroscopic characterization of a model catalyst: rhodium on titania (001). J. Phys. Chem. 1993, 97:5965-5972.
11. Grant F.A. Properties of rutile (titanium dioxide). Rev. Mod. Phys. 1959, 31:646-674.
12. Samsonov G.V. The Oxide Handbook 1973, IFI/Plenum.
13. 2-supported oxide catalytic systems. J. Mater. Chem. 1995, 5:1245-1249.
14. Zhang H., Banfield J.F. Kinetics of crystallization and crystal growth of nanocrystalline anatase in nanometer-sized amorphous titania. Chem. Mater. 2002, 14:4145-4154.
15. 2 new photochemical processes. Chem. Rev. 2006, 106:4428-4453.
16. 2. Phys. Rev. B 2004, 70:235403.
17. Barnard A.S., Zapol P., Curtiss L.A. Anatase and rutile surfaces with adsorbates representative of acidic and basic conditions. Surf. Sci. 2005, 582:173-188.
18. 2 and [gamma]-alumina catalytic supports. J. Catal. 2004, 222:152-166.
19. 2 anatase surfaces. Phys. Rev. B 2001, 63:155409.
20. 2 anatase 101 and 001 surfaces. Phys. Rev. Lett. 1998, 81:2954-2957.
21. 2 photocatalyst (Degussa, P-25) consisting of anatase and rutile crystalline phases. J. Catal. 2001, 203:82-86.
22. Bredow T., Jug K. SINDO1 study of photocatalytic formation and reactions of OH radicals at anatase particles. J. Phys. Chem. 1995, 99:285-291.
23. 2 nanoparticles: the role of the minority (001) surface. J. Phys. Chem. B 2005, 109:19560-19562.
24. Bredow T., Jug K. Theoretical investigation of water adsorption at rutile and anatase surfaces. Surf. Sci. 1995, 327:398-408.
25. 2 single crystals with a large percentage of reactive facets. Nature 2008, 453:638-641.
26. Haruta M. Size- and support-dependency in the catalysis of gold. Catal. Today 1997, 36:153-166.
27. Valden M., Lai X., Goodman D.W. Onset of catalytic activity of gold clusters on titania with the appearance of nonmetallic properties. Science 1998, 281:1647-1650.
28. Remediakis I.N., Lopez N., Nørskov J.K. CO oxidation on gold nanoparticles: theoretical studies. Appl. Catal., A 2005, 291:13-20.
29. Rehmat A., Randhava S.S. Selective methanation of carbon monoxide. Product R&D 1970, 9:512-515.
30. Kao C.C., Tsai S.C., Bahl M.K., Chung Y.W., Lo W.J. Electronic properties, structure and temperature-dependent composition of nickel deposited on rutile titanium dioxide (110) surfaces. Surf. Sci. 1980, 95:1-14.
31. 2 (110) interfaces. Surf. Sci. 1990, 233:261-268.
32. 2 surfaces. Surf. Sci. 2008, 602:2769-2773.
33. Tao J.G., Pan J.S., Huan C.H.A., Zhang Z., Sun Y., Chai J.W., Wang S.J. Evolution of the 2p satellite of Ni nano-clusters on TiO2 (001) surfaces. J. Phys.: Condens. Matter 2008, 20:485002. (7pp).
34. 2 (110) surface. J. Mater. Res. 1999, 14:3684-3689.
35. Delley B. An all-electron numerical method for solving the local density functional for polyatomic molecules. J. Chem. Phys. 1990, 92:508-517.
36. Hammer B., Hansen L.B., Nōrskov J.K. Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals. Phys. Rev. B 1999, 59:7413-7421.
37. Yang K., Zheng J., Zhao Y., Truhlar D.G. Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis. J. Chem. Phys. 2010, 132:164117.
38. Liu W., Zhu Y.F., Lian J.S., Jiang Q. Adsorption of CO on surfaces of 4d and 5d elements in group VIII. J. Phys. Chem. C 2006, 111:1005-1009.
39. J. Behler, B. Delley, DMol3 A Standard Tool for Density-Functional Calculations, in: Workshop on Application of Density-Functional Theory in Condensed-Matter Physics, Surface Physics, Chemistry, Engineering, and Biology, Berlin, Germany, 2003. http://www.fhi-berlin.mpg.de/th/Meetings/FHImd2003/.
40. Inada Y., Orita H. Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: evidence of small basis set superposition error compared to Gaussian basis sets. J. Comput. Chem. 2008, 29:225-232.
41. 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 295K. J. Am. Chem. Soc. 1987, 109:3639-3646.
42. Veazey W.R., Hodgman C.D., Company C.R. Handbook of Chemistry and Physics 1914, Chemical Rubber Pub. Co.
43. De Leeuw N.H. Surface structures, stabilities, and growth of magnesian calcites: a computational investigation from the perspective of dolomite formation. Am. Mineral. 2002, 87:679-689.