Interaction of titanium oxide nanostructures with graphene and functionalized graphene nanoribbons: A DFT study

Journal of Physical Chemistry C

Volumn 117, Issue 48, 2013, Pages 25424-25432

  Ayissi, Serge ^a   Charpentier, Paul A ^a   Farhangi, Nasrin ^a   Wood, Jeffery A ^a   Palotás, Krisztián ^b   Hofer, Werner A ^c  

^a UNIVERSITY OF WESTERN ONTARIO   (Canada)

^b BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^c UNIVERSITY OF LIVERPOOL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMISORPTION SITES; ELECTRON DISTRIBUTIONS; FUNCTIONALIZED GRAPHENE; OXIDE NANOSTRUCTURES; PARTIAL DENSITY OF STATE; PHOTOCATALYTIC DEVICES; SPECIFIC ADSORPTION; TITANIA NANOSTRUCTURES;

BINDING ENERGY; CARBOXYLATION; CHEMISORPTION; ELECTRONIC STRUCTURE; FUNCTIONAL GROUPS; GRAPHENE; NANOSTRUCTURES; OXIDE MINERALS; SUBSTRATES; TITANIUM DIOXIDE;

NANORIBBONS;

EID: 84890358618     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp403835m     Document Type: Article

References (50)

1. Bai, S.; Shen, X. P. Graphene-inorganic nanocomposites RSC Adv. 2012, 2, 64-98
2. Huang, Y.; Liang, J. J.; Chen, Y. S. An Overview of the Applications of Graphene-Based Materials in Supercapacitors Small 2012, 8, 1805-1834
3. Shao, Y. Y.; Wang, J.; Wu, H.; Liu, J.; Aksay, I. A.; Lin, Y. H. Graphene Based Electrochemical Sensors and Biosensors: A Review Electroanalysis 2010, 22, 1027-1036
4. Pumera, M. Graphene-based nanomaterials for energy storage Energy Environ. Sci. 2011, 4, 668-674
5. Geim, A. K.; Novoselov, K. S. The rise of graphene Nat. Mater. 2007, 6, 183-191
6. Worsley, M. A.; Kucheyev, S. O.; Mason, H. E.; Merrill, M. D.; Mayer, B. P.; Lewicki, J.; Valdez, C. A.; Suss, M. E.; Stadermann, M.; Pauzauskie, P. J.; Satcher, J. H.; Biener, J.; Baumann, T. F. Mechanically robust 3D graphene macroassembly with high surface area Chem. Commun. (Cambridge, U.K.) 2012, 48, 8428-8430
7. Castro Neto, A. H.; Guinea, F.; Peres, N. M. R.; Novoselov, K. S.; Geim, A. K. The electronic properties of graphene Rev. Mod. Phys. 2009, 81, 109-162
8. Barone, V.; Hod, O.; Scuseria, G. E. Electronic structure and stability of semiconducting graphene nanoribbons Nano Lett. 2006, 6, 2748-2754
9. Ramasubramaniam, A. Electronic structure of oxygen-terminated zigzag graphene nanoribbons: A hybrid density functional theory study Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 81, 245413-1-245413-6
10. Shenoy, V. B.; Reddy, C. D.; Ramasubramaniam, A.; Zhang, Y. W. Edge-Stress-Induced Warping of Graphene Sheets and Nanoribbons Phys. Rev. Lett. 2008, 101, 245501-1-245501-4
11. Son, Y. W.; Cohen, M. L.; Louie, S. G. Energy gaps in graphene nanoribbons Phys. Rev. Lett. 2006, 97, 216803-1-216803-4
12. Nakada, K.; Fujita, M.; Dresselhaus, G.; Dresselhaus, M. S. Edge state in graphene ribbons: Nanometer size effect and edge shape dependence Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 17954-17961
13. Pelaez, M.; Nolan, N. T.; Pillai, S. C.; Seery, M. K.; Falaras, P.; Kontos, A. G.; Dunlop, P. S. M.; Hamilton, J. W. J.; Byrne, J. A.; O'Shea, K.; Entezari, M. H.; Dionysiou, D. D. A review on the visible light active titanium dioxide photocatalysts for environmental applications Appl. Catal., B 2012, 125, 331-349
14. Varghese, O. K.; Paulose, M.; Grimes, C. A. Long vertically aligned titania nanotubes on transparent conducting oxide for highly efficient solar cells Nat. Nanotechnol. 2009, 4, 592-597
15. Vivero-Escoto, J. L.; Chiang, Y. D.; Wu, K. C.-W.; Yamauchi, Y. Recent progress in mesoporous titania materials: Adjusting morphology for innovative applications. Sci. Technol. Adv. Mat. 2012, 13.
16. 2. J. Phys.: Condens. Matter 2012, 24.
17. Amtout, A.; Leonelli, R. Optical Properties of Rutile near Its Fundamental Band Gap Phys. Rev. B: Condens. Matter Mater. Phys. 1995, 51, 6842-6851
18. 2 Phys. Rev. B: Condens. Matter Mater. Phys. 1995, 52, 7771-7774
19. Luo, Q. P.; Yu, X. Y.; Lei, B. X.; Chen, H. Y.; Kuang, D. B.; Su, C. Y. Reduced Graphene Oxide-Hierarchical ZnO Hollow Sphere Composites with Enhanced Photocurrent and Photocatalytic Activity J. Phys. Chem. C 2012, 116, 8111-8117
20. Rana, F. Electron-hole generation and recombination rates for Coulomb scattering in graphene Phys. Rev. B: Condens. Matter Mater. Phys. 2007, 76
21. Nguyen-Phan, T. D.; Pham, V. H.; Shin, E. W.; Pham, H. D.; Kim, S.; Chung, J. S.; Kim, E. J.; Hur, S. H. The role of graphene oxide content on the adsorption-enhanced photocatalysis of titanium dioxide/graphene oxide composites Chem. Eng. J. (Amsterdam, Neth.) 2011, 170, 226-232
22. Sui, R. H.; Charpentier, P. Synthesis of Metal Oxide Nanostructures by Direct Sol-Gel Chemistry in Supercritical Fluids Chem. Rev. 2012, 112, 3057-3082
23. 2: Characterization and photoefficiency. Nanotechnology 2012, 23.
24. 2 Nanostructures Cryst. Growth Des. 2010, 10, 1598-1604
25. Ruohong, Sui; Lo, J. M. H.; Charpentier, P. A. Infrared and Computational Studies on Interactions of Carbon Dioxide and Titania Nanoparticles with Acetate Groups J. Phys. Chem. C 2009, 113, 21022-21028
26. Rojas, M. I.; Leiva, E. P. M. Density functional theory study of a graphene sheet modified with titanium in contact with different adsorbates Phys. Rev. B: Condens. Matter Mater. Phys. 2007, 76, 21022-21028
27. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Atoms, Molecules, Solids, and Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation Phys. Rev. B: Condens. Matter Mater. Phys. 1992, 46, 6671-6687
28. Kresse, G.; Furthmuller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput. Mater. Sci. 1996, 6, 15-50
29. Kresse, G.; Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186
30. Blochl, P. E. Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953-17979
31. Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758-1775
32. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B: Solid State 1976, 13, 5188-5192
33. Konkena, B.; Vasudevan, S. Understanding Aqueous Dispersibility of Graphene Oxide and Reduced Graphene Oxide through pK(a) Measurements J. Phys. Chem. Lett. 2012, 3, 867-872
34. Evarestov, R. A.; Bandura, A. B.; Losev, M. V. Symmetry and stability of nanotubes based on titanium dioxide Russ. J. Gen. Chem. 2010, 80, 1152-1167
35. 2 surfaces: An ab initio investigation J. Chem. Theory Comput. 2008, 4, 341-352
36. 2(110) Surface: Where Are the Unpaired Electrons Located? J. Phys. Chem. C 2011, 115, 4696-4705
37. 2 nanowires Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 85
38. 2 J. Phys. Chem. C 2012, 116, 12738-12746
39. Li, X. L.; Qi, W.; Mei, D. H.; Sushko, M. L.; Aksay, I.; Liu, J. Functionalized Graphene Sheets as Molecular Templates for Controlled Nucleation and Self-Assembly of Metal Oxide-Graphene Nanocomposites Adv. Mater. 2012, 24, 5136-5141
40. Savara, A. Standard States for Adsorption on Solid Surfaces: 2D Gases, Surface Liquids, and Langmuir Adsorbates J. Phys. Chem. C 2013, 117, 15710-15715
41. Liu, L.; Shen, Z. X. Bandgap engineering of graphene: A density functional theory study Appl. Phys. Lett. 2009, 95
42. Mo, S. D.; Ching, W. Y. Electronic and Optical-Properties of 3 Phases of Titanium-Dioxide: Rutile, Anatase, and Brookite Phys. Rev. B: Condens. Matter Mater. Phys. 1995, 51, 13023-13032
43. Mori-Sánchez, P.; Cohen, A. J.; Yang, W. T. Localization and delocalization errors in density functional theory and implications for band-gap prediction Phys. Rev. Lett. 2008, 100, 146401-1-146401-4
44. Sham, L. J.; Schluter, M. Density-Functional Theory of the Energy-Gap Phys. Rev. Lett. 1983, 51, 1888-1891
45. Ezawa, M. Peculiar width dependence of the electronic properties of carbon nanoribbons Phys. Rev. B: Condens. Matter Mater. Phys. 2006, 73, 045432-1-045432-8
46. Charlier, J. C.; Ebbesen, T. W.; Lambin, P. Structural and electronic properties of pentagon-heptagon pair defects in carbon nanotubes Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 53, 11108-11113
47. Geng, W.; Liu, H. X.; Yao, X. J. Enhanced photocatalytic properties of titania-graphene nanocomposites: A density functional theory study Phys. Chem. Chem. Phys. 2013, 15, 6025-6033
48. Banhart, F.; Kotakoski, J.; Krasheninnikov, A. V. Structural Defects in Graphene ACS Nano 2011, 5, 26-41
49. Cockayne, E. Graphing and grafting graphene: Classifying finite topological defects Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 85, 125409-1-125409-6
50. Lherbier, A.; Dubois, S. M. M.; Declerck, X.; Niquet, Y. M.; Roche, S.; Charlier, J. C. Transport properties of graphene containing structural defects Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 86, 075402-1-075402-18