A LDA+U study of the hybrid graphene/anatase TiO2 nanocomposites: Interfacial properties and visible light response

Computational and Theoretical Chemistry

Volumn 1025, Issue , 2013, Pages 30-34

  Li, Xiaohui ^a   Gao, Hongtao ^a,b   Liu, Guangjun ^b  

^a QINGDAO UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b JINING UNIVERSITY   (China)

Author keywords

Charge transfer; Graphene anatase TiO2 composites; Interface; Photo response mechanism

Indexed keywords

EID: 84886380141     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2013.10.006     Document Type: Article

References (28)

1. 2: challenges and opportunities. Energy Environ. Sci. 2002, 2:1231-1257.
2. Diebold U. The surface science of titanium dioxide. Surf. Sci. Rep. 2003, 48:53-229.
3. 2 surfaces: principles, mechanisms, and selected results. Chem. Rev. 1995, 95:735-758.
4. Chen X., Mao S.S. Titanium dioxide nanomaterials: synthesis, properties, modifications, and applications. Chem. Rev. 2007, 107:2891-2995.
5. 2 for the degradation of MO. Nanoscale 2010, 2:1233-1239.
6. 2 nanoparticles synthesized by ultrasonic assisted sol-gel method. J. Nanosci. Nanotechnol. 2012, 2:3959-3965.
7. 2 nanostructures with exposed {001} facets: facile synthesis and enhanced photocatalysis. Nanoscale 2010, 2:1115-1117.
8. 2@carbon core/shell nanofibers: controllable preparation and enhanced visible photocatalytic properties. Nanoscale 2011, 2:2943-2949.
9. 2 mainly depending on enhanced adsorbed oxygen by residual hydrogen fluoride. ACS Catal. 2013, 2:1378-1385.
10. 2 heterogeneous photocatalysts. Phys. Chem. Chem. Phys. 2010, 12:8033-8041.
11. Tada H., Jin Q., Nishijima H., Yamamoto H., Fujishima M., Okuoka S., Hattori T., Sumida Y., Kobayashi H. Titanium(IV) dioxide surface-modified with iron oxide as a visible light photocatalyst. Angew. Chem. 2011, 123:3563-3567.
12. 2 (110). J. Am. Chem. Soc. 2008, 130:5059-5061.
13. Xiang Q., Yu J., Jaroniec M. Graphene-based semiconductor photocatalysts. Chem. Soc. Rev. 2012, 41:782-796.
14. An X., Yu J.C. Graphene-based photocatalytic composites. RSC Adv. 2011, 1:1426-1434.
15. 2 nanocomposites: synthesis, characterization and application in hydrogen evolution from water photocatalytic splitting. J. Mater. Chem. 2010, 20:2801-2806.
16. 2-production activity of graphene-modified titania nanosheets. Nanoscale 2011, 3:3670-3678.
17. Du A., Ng Y.H., Bell N.J., Zhu Z., Amal R., Smith S.C. Hybrid graphene/titania nanocomposite: interface charge transfer, hole doping, and sensitization for visible light response. J. Phys. Chem. Lett. 2011, 2:894-899.
18. 2 interface is faster than energy losses: a time-domain ab initio analysis. J. Am. Chem. Soc. 2012, 134:14238-14248.
19. 2 anatase surfaces. Phys. Rev. B 2001, 63:155409.
20. 2-anatase surfaces by DFT calculations: a partial review. Theor. Chem. Acc. 2007, 117:663-671.
21. 2 nanoparticles: the role of the minority (001) surface. J. Phys. Chem. B 2005, 109:19560-19562.
22. Fuentes-Cabrera M., Baskes M.I., Melechko A.V., Simpson M.L. Bridge structure for the graphene/Ni(111) system: a first principles study. Phys. Rev. B 2008, 77:035405.
23. 2 (110) surfaces. Phys. Rev. Lett. 2006, 97:166803.
24. Segall M.D., Lindan P.J.D., Probert M.J., Pickard C.J., Hasnip P.J., Clark S.J., Payne M.C. First-principles simulation: ideas, illustrations and the CASTEP code. J. Phys.: Condens. Matter 2002, 14:2717-2744.
25. Qi T., Grinberg I., Rappe A.M. Band-gap engineering via local environment in complex oxides. Phys. Rev. B 2011, 83:224108.
26. Park Y., Singh N.J., Kim K.S., Tachikawa T., Majima T., Choi W. Fullerol-titania charge-transfer-mediated photocatalysis working under visible light. Chem. Eur. J. 2009, 15:10843-10850.
27. 2 nanoparticles wrapped by graphene. Adv. Mater. 2012, 24:1084-1088.
28. Xiao J., Yang H., Yin Z., Guo J., Boey F., Zhang H., Zhang Q. Preparation, characterization, and photoswitching/light-emitting behaviors of coronene nanowires. J. Mater. Chem. 2011, 21:1423-1427.