Lewis acid-base surface interaction of some boron compounds with N-doped graphene; First principles study

Current Applied Physics

Volumn 15, Issue 10, 2015, Pages 1271-1277

  Rad, Ali Shokuhi ^a   Shadravan, Arvin ^a   Soleymani, Amir Abbas ^a   Motaghedi, Nazanin ^a  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

Author keywords

B(OCH3< inf>)3< inf>; BC13< inf>; BF3< inf>; DFT; N doped graphene; WB97XD

Indexed keywords

ADSORPTION; CALCULATIONS; CHARGE TRANSFER; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ELECTRONIC PROPERTIES; MOLECULES;

ADSORPTION ENERGIES; DFT; ENERGETIC AND ELECTRONIC PROPERTIES; FIRST-PRINCIPLES STUDY; LEWIS ACID-BASE INTERACTION; N-DOPED; NATURAL BOND ORBITAL; WB97XD;

GRAPHENE;

EID: 84940788837     PISSN: 15671739     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cap.2015.07.018     Document Type: Article

References (40)

1. N. Hamaya, M. Ishizuka, S. Onoda, J. Guishan, A. Ohmura, and K. Shimizu Pressure-induced phase transition, metallization, and superconductivity in boron triiodide Phys. Rev. B 82 2010 094506
2. Y. Yao, D.D. Klug, R. Martonak, and S. Patchkovskii Dimerization of boron triiodide at high pressure Phys. Rev. B 83 2011 214105
3. S. Patchkovskii, D.D. Klug, and Y. Yao Pressure-induced formation of molecular B2X4(mu-X)(2) (X = Cl, Br, I) species Inorg. Chem. 50 2011 10472 10475
4. W. Cui, J. Shia, H. Liu, C. Lu, and H. Wang Novel high-pressure crystal structures of boron trifluoride J. Phys. Chem. Solids 75 10 2014 1094 1098
5. M.A. Hartl, D.J. Williams, A.I. Acatrinei, A. Stowe, and L.L. Daemen The crystal structure of trimethyl borate by neutron and X-ray powder diffraction Z. Anorg. Allg. Chem. 633 2007 120 126
6. S. Dongchul, P. Noejung, K. Gunn, and H. Suklyun Enhanced binding strength between metal nanoclusters and carbon nanotubes with an atomic nickel defect Nanotech 23 2012 205204
7. M. Park, B.H. Kim, S. Kim, D.S. Han, G. Kim, and K.R. Lee Improved binding between copper and carbon nanotubes in a composite using oxygen-containing functional groups Carbon 49 2011 811 818
8. K.J. Lee, Y.J. Sa, H.Y. Jeong, C.W. Bielawski, S.H. Joo, and H.R. Moon Simple coordination complex-derived three-dimensional mesoporous graphene as an efficient bifunctional oxygen electrocatalyst Chem. Commun. 51 2015 6773 6776
9. J. Lee, K.A. Min, S. Hong, and G. Kim Ab initio study of adsorption properties of hazardous organic molecules on graphene: phenol, phenyl azide, and phenylnitrene Chem. Phys. Lett. 618 2015 57 62
10. S.D. Chakarova-Käck, E. Schröder, B.I. Lundqvist, and D.C. Langreth Application of van der waals density functional to an extended system: adsorption of benzene and naphthalene on graphite Phys. Rev. Lett. 96 2006 146107
11. J. Dai, J. Yuan, and P. Giannozzi Gas adsorption on graphene doped with B, N, Al, and S: a theoretical study Appl. Phys. Let. 95 2009 1 3 232105
12. P. Bondavalli, P. Legagneux, and D. Pribat Carbon nanotubes based transistors as gas sensors: state of the art and critical review Sens. Actuate B-Chem. 140 2009 304 318
13. S. Gao, Z. Ren, L. Wan, J. Zheng, P. Guo, and Y. Zhou Density functional theory prediction for diffusion of lithium on boron-doped graphene surface Appl. Surf. Sci. 257 2011 7443 7446
14. L. Ruitao, and M. Terrones Towards new graphene materials: doped graphene sheets and nanoribbons Mater. Lett. 78 2012 209 218
15. X. Wang, G. Sun, P. Routh, D. Kim, W. Huang, and P. Chen Heteroatom-doped graphene materials: syntheses, properties and applications Chem. Soc. Rev. 43 2014 7067 7098
16. B. Guo, L. Fang, B. Zhang, and J. Ru Gong Graphene doping: a review Insciences J. 1 2011 80 89
17. K. Xiao, Y.Q. Liu, P.A. Hu, G. Yu, Y.M. Sun, and D.B. Zhu n-Type field-effect transistors made of an individual nitrogen-doped multiwalled carbon nanotube J. Am. Chem. Soc. 127 2005 8614 8617
18. M. Deifallah, P.F. McMillan, and F.J. Cora Electronic and structural properties of two-dimensional carbon nitride graphenes Phys. Chem. C 112 2008 5447 5453
19. F. Cervantes-Sodi, G. Csanyi, S. Piscanec, and A.C. Ferrari Edge-functionalized nanoribbons: electronic and spin properties Phys. Rev. B 77 2008 165427
20. B. Sanyal, O. Eriksson, U. Jansson, and H. Grennberg Molecular adsorption in graphene with divacancy defects Phys. Rev. B 79 2009 113409
21. B. Uchoa, and A.H. Castro-Neto Superconducting states of pure and doped graphene Phys. Rev. Lett. 98 2007 146801
22. N.M.R. Peres, F. Guinea, and A.H. Castro-Neto Coulomb interactions and ferromagnetism in pure and doped graphene Phys. Rev. B 72 2005 174406
23. D. Wei, Y. Liu, Y. Wang, H. Zhang, L. Huang, and G. Yu Synthesis of N-doped graphene by chemical vapor deposition and its electrical properties Nano Lett. 9 5 2009 1752 1758
24. R. Lv, Q. Li, R. Andres, B. Méndez, T. Hayashi, B. Wang, B. Wang, A. Berkdemir, Q. Hao, A. Laura, R. Cruz-Silva, H.R. Gutiérrez, Y.A. Kim, H. Muramatsu, J. Zhu, M. Endo, H. Terrones, J.C. Charlier, M. Pan, and M. Terrones Nitrogen-doped graphene: beyond single substitution and enhanced molecular sensing Sci. Rep. 586 2012 1 8
25. C.W. Hamilton, R.T. Baker, A. Staubitz, and I. Manners B-N compounds for chemical hydrogen storage Chem. Soc. Rev. 38 2009 279 293
26. C.W. Yoon, and L.G. Sneddon Ammonia triborane: a promising new candidate for amineborane-based chemical hydrogen storage J. Am. Chem. Soc. 128 2006 13992 13993
27. E. Fakioglu, Y. Yurum, and T.N. Veziroglu A review of hydrogen storage systems based on boron and its compounds Int. J. Hydrogen Energy 29 2004 1371 1376
28. T. Brinck, J.S. Murray, and P. Politzer A computational analysis of the bonding in boron trifluoride and boron trichloride and their complexes with ammonia Inorg. Chem. 32 12 1993 2622 2625
29. J.C. Dobrowolski, and R.K. Cki Interaction of sulfinimines with boron trifluoride. A theoretical study J. Mol. Struct. 734 2005 235 239
30. M.J. Frisch, and et al. Gaussian 09, Revision D.01 2009 Gaussian, Inc. Wallingford CT
31. A.S. Rad, N. Nasimi, M. Jafari, D. Sadeghi Shabestari, and E. Gerami Ab-initio study of interaction of some atmospheric gases (SO2, NH3, H2O, CO, CH4 and CO2) with polypyrrole (3PPy) gas sensor: DFT calculations Sensors Actuat B 220 2015 641 651
32. J.P. Foster, and F. Weinhold Natural hybrid orbitals J. Am. Chem. Soc. 102 1980 7211 7218
33. R.S. Mulliken Electronic population analysis on LCAO-MO molecular wave functions. I J. Chem. Phys. 23 1955 1833
34. F. Bessac, and G. Frenking Why is BCl3 a stronger Lewis acid with respect to strong bases than BF3? Inorg. Chem. 42 2003 7990 7994
35. I. Alkorta, J. Elguero, J.E. Del Bene, O. Mó, and M. Yáñez New insights into factors influencing B-N bonding in X: BH3-nFn and X: BH3-nCln for X=N2, HCN, LiCN, H2CNH, NF3, NH3 and n=0-3: the importance of deformation Chem. Eur. J. 16 2010 11897 11905
36. C. James, A. AmalRaj, R. Reghunathan, I. Hubert Joe, and V.S. JayaKumar Structural conformation and vibrational spectroscopic studies of 2,6-bis (p-N,N-dimethyl benzylidene) cyclohexanone using density functional theory J. Raman Spectrosc. 37 2006 1381 1392
37. A. Soltani, M.R. Taghartapeh, H. Mighani, A.A. Pahlevani, and R. Mashkoor A first-principles study of the SCN-chemisorption on the surface of AlN, AlP, and BP nanotubes Appl. Surf. Sci. 259 2012 637 642
38. M. Samadizadeh, S.F. Rastegar, and A.A. Peyghan F-, Cl-, Li+ and Na+ adsorption on AlN nanotube surface: a DFT study Phys. E 69 2015 75 80
39. M.K. Yan, C. Zheng, J. Yin, Z.F. An, R.F. Chen, X.M. Feng, J. Song, Q.L. Fan, and W. Huang Theoretical study of organic molecules containing N or S atoms as receptors for Hg(II) fluorescent sensors Synth. Met. 162 2012 641 649
40. G.A. Hudson, L. Cheng, J. Yu, Y.Y. an, D.J. Dyer, M.E. McCarroll, and L. Wang Computational studies on response and binding selectivity of fluorescence sensors J. Phys. Chem. B 114 2009 870 876