Identifying atomic sites in N-doped pristine and defective graphene from ab initio core level binding energies

Carbon

Volumn 76, Issue , 2014, Pages 155-164

  Bellafont, Noèlia Pueyo ^a   Mañeru, Daniel Reta ^a   Illas, Francesc ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING SITES; CALCULATIONS; CORE LEVELS; DEFECTS; DOPING (ADDITIVES); GRAPHENE; QUANTUM CHEMISTRY; X RAY PHOTOELECTRON SPECTROSCOPY;

AB INITIO; ABSOLUTE VALUES; ATOMIC SITES; CALCULATED VALUES; FINAL-STATE EFFECTS; HARTREE-FOCK CALCULATIONS; ORGANIC MOLECULES; THEORETICAL CALCULATIONS;

BINDING ENERGY;

EID: 84901761704     PISSN: 00086223     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carbon.2014.04.063     Document Type: Article

References (45)

1. K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, Y. Zhang, and S.V. Dubonos et al. Electric field effect in atomically thin carbon films Science 306 2004 666 669 (Pubitemid 39440910)
2. A.H. Castro Neto, F. Guinea, N.M.R. Peres, K.S. Novoselov, and A.K. Geim The electronic properties of graphene Rev Mod Phys 81 2009 109 162
3. M.J. Allen, V.C. Tung, and R.B. Kaner Honeycomb Carbon: A Review of Graphene Chem Rev 110 2010 132 145
4. A.K. Geim, and K.S. Novoselov The rise of graphene Nat Mater 6 2007 183 191 (Pubitemid 46353764)
5. S. Stankovich, D.A. Dikin, R.D. Piner, K.A. Kohlhaas, A. Kleinhammes, and Y. Jia et al. Synthesis of graphene-based nanosheets via chemical reduction of exfoliated graphite oxide Carbon 45 2007 1558 1565 (Pubitemid 46829016)
6. K.S. Kim, Y. Zhao, H. Jang, S.Y. Lee, J.M. Kim, and K.S. Kim et al. Large-scale pattern growth of graphene films for stretchable transparent electrodes Nature 457 2009 706 710
7. X.R. Wang, X.L. Li, L. Zhang, Y. Yoon, P.K. Weber, and H.L. Wang et al. N-doping of graphene through electrothermal reactions with ammonia Science 324 2009 768 771
8. W. Zhao, O. Hofert, K. Gotterbarm, J.F. Zhu, C. Papp, and H.P. Steinrück Production of nitrogen-doped graphene by low-energy nitrogen implantation J Phys Chem C 116 2012 5062 5066
9. X.L. Li, H.L. Wang, J.T. Robinson, H. Sanchez, G. Diankov, and H.J. Dai Simultaneous nitrogen doping and reduction of graphene oxide J Am Chem Soc 131 2009 15939 15944
10. L.S. Panchokarla, K.S. Subrahmanyam, S.K. Saha, A. Govindaraj, H.R. Krishnamurthy, and U.V. Waghmare et al. Synthesis, structure, and properties of boron- and nitrogen-doped graphene Adv Mater 21 2009 4726 4730
11. L.T. Qu, Y. Liu, J.B. Baek, and L.M. Dai Nitrogen-doped graphene as efficient metal-free electrocatalyst for oxygen reduction in fuel cells ACS Nano 4 2010 1321 1326
12. Y. Wang, Y.Y. Shao, D.W. Matson, J.H. Li, and Y.H. Lin Nitrogen-doped graphene and its application in electrochemical biosensing ACS Nano 4 2010 1790 1798
13. Z.H. Sheng, L. Shao, J.J. Chen, W.J. Bao, F.B. Wang, and X.H. Xia Catalyst-free synthesis of nitrogen-doped graphene via thermal annealing graphite oxide with melamine and its excellent electrocatalysis ACS Nano 5 2011 4350 4358
14. R. Lv, Q. Li, A.R. Botello-Mendez, T. Hayashi, B. Wang, and A. Berkdemir et al. Nitrogen-doped graphene: beyond single substitution and enhanced molecular sensing Sci Rep 2 2012 586
15. J.M. Jimenez-Mateos, and J.L.G. Fierro X-ray photoelectron spectroscopic study of petroleum cokes Surf Interface Anal 24 1996 223 236 (Pubitemid 126603346)
16. R. Kelemen, M. Afeworki, M.L. Gorbaty, P.J. Kwiatek, M.S. Solum, and J.Z. Hu et al. XPS and N-15 NMR study of nitrogen forms in carbonaceous solids Energy Fuels 16 2002 1507 1515 (Pubitemid 35466690)
17. J. Casanovas, J.M. Ricart, J. Rubio, F. Illas, and J.M. Jimenez Mateos Origin of the large N 1s binding energy in X-ray photoelectron spectra of calcined carbonaceous materials J Am Chem Soc 118 1996 8071 8076 (Pubitemid 26305166)
18. L.Y. Zhao, R. He, K.T. Rim, T. Schiros, K.S. Kim, and H. Zhou et al. Visualizing individual nitrogen dopants in monolayer graphene Science 333 2011 999 1003
19. G. Imamura, and K. Saiki Synthesis of nitrogen-doped graphene on Pt(1 1 1) by chemical vapor deposition J Phys Chem C 115 2011 10000 10005
20. P.S. Bagus, F. Illas, G. Pacchioni, and F. Parmigiani Mechanisms responsible for chemical shifts of core-level binding energies and their relationship to chemical bonding J Electron Spectrosc Relat Phenom 100 1999 215 236
21. A.A. Bakke, H.W. Chen, and W.L. Jolly A table of absolute core-electron binding-energies for gaseous atoms and molecules J Electron Spectrosc Relat Phenom 20 1980 333 366
22. U. Gelius, C.J. Allan, G. Johansson, H. Siegbahn, D.A. Allison, and K. Siegbahn The ESCA spectra of benzene and the iso-electronic series, thiophene, pyrrole and furan Phys Scr 3 1971 237 242
23. P.S. Bagus, E.S. Ilton, and C.J. Nelin The interpretation of XPS spectra: insights into materials properties Surf Sci Rep 68 2013 273 304
24. A. Snis, S.F. Matar, O. Plashkevych, and H. Ågren Core ionization energies of carbon-nitrogen molecules and solids J Chem Phys 111 1999 9678 9686 (Pubitemid 129579916)
25. Å. Johansson, and S. Stafström A Δ-self-consistent-field study of the nitrogen 1s binding energies in carbon nitrides J Chem Phys 111 1999 3203 3208
26. A.C.M. Carvalho, and M.C. dos Santos Polarization effects in the calculation of N1s binding energies of carbon-nitrogen molecules J Non-Cryst Solids 338-340 2004 254 257
27. P.S. Bagus Self-consistent-field wave functions for hole states of some Ne-like and Ar-like ions Phys Rev 139 1965 A629 A634
28. P.S. Bagus, and F. Illas Decomposition of the chemisorption bond, constrained variations order of the variations and construction of the variational spaces J Chem Phys 96 1992 8962 8970
29. R. Ditchfie, W.J. Hehre, and J.A. Pople Self-consistent molecular-orbital methods. IX. Extended gaussian-type basis for molecular-orbital studies of organic molecules J Chem Phys 54 1971 724 728
30. W.J. Hehre, R. Ditchfie, and J.A. Pople Self-consistent molecular orbital methods. XII. Further extensions of gaussian-type basis sets for use in molecular orbital studies of organic molecules J Chem Phys 56 1972 2257 2261
31. T.H. Dunning Jr Gaussian basis functions for use in molecular calculations. 3. Contraction of (10s6p) atomic basis sets for first-row atoms J Chem Phys 55 1971 716 723
32. A.D. Mcclean, and G.S. Chandler Contracted gaussian-basis sets for molecular calculations. 1. 2nd Row Atoms, Z = 11-18 J Chem Phys 72 1980 5639 5648
33. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, and H.S. Jensen et al. General atomic and molecular electronic-structure system J Comput Chem 14 1993 1347 1363
34. M.S. Gordon, and M.W. Schmidt Theory and Applications of Computational Chemistry: The First Forty Years C.E. Dykstra, G. Frenking, K.S. Kim, G.E. Scuseria, 2005 Elsevier Amsterdam
35. Y. Takahata, and D.P. Chong DFT Calculation of Core-Electron Binding Energies J Electron Spectrosc Relat Phenom 133 2003 69 76 and references therein
36. J. Slater, and K. Johnson Self-consistent-field Xα cluster method for polyatomic molecules and solids Phys Rev B 5 1972 844 853
37. P.S. Bagus, F. Illas, and J. Casanovas The importance of 2s bonding contributions for the core level binding energies in organic compounds Chem Phys Lett 272 1997 168 172 (Pubitemid 127163673)
38. Y. Zhao, and D.G. Truhlar A Prototype for graphene material simulation: structures and interaction potentials of coronene dimers J Phys Chem C 112 2008 4061 4067
39. T. Schiros, D. Nordlund, L. Palova, D. Prezzi, L. Zhao, and K.S. Kim et al. Connecting dopant bond type with electronic structure in N-doped graphene Nano Lett 12 2012 4025 4031
40. 2 from time-dependent density functional theory J Chem Phys 116 2002 825 831 (Pubitemid 34064612)
41. C. Sousa, S. Tosoni, and F. Illas Theoretical approaches to excited states related phenomena in oxide surfaces Chem Rev 113 2013 4456 4495
42. R.J. Koch, M. Weser, W. Zhao, F. Vines, K. Gotterbarm, and S.M. Kozlov et al. Growth and electronic structure of nitrogen-doped graphene On Ni(1 1 1) Phys Rev B 86 2012 075401
43. C. Papp, and H.P. Steinrück In situ high-resolution X-ray photoelectron spectroscopy - fundamental insights in surface reactions Surf Sci Rep 68 2013 446 487
44. D.C. Wei, Y.Q. Liu, Y. Wang, H.L. Zhang, L.P. Huang, and G. Yu Synthesis of N-doped graphene by chemical vapor deposition and its electrical properties Nano Lett 9 2009 1752 1758
45. D. Usachov, O. Vilkov, A. Gruneis, D. Haberer, A. Fedorov, and V.K. Adamchuk et al. Nitrogen-doped graphene: efficient growth, structure, and electronic properties Nano Lett 11 2011 5401 5407