Phenol adsorption study on pristine, Ga-, and In-doped (4,4) armchair single-walled boron nitride nanotubes

Computational and Theoretical Chemistry

Volumn 997, Issue , 2012, Pages 63-69

  Peyghan, Ali Ahmadi ^a   Baei, Mohammad T ^b   Moghimi, Masoumeh ^c   Hashemian, Saeedeh ^d  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

^b ISLAMIC AZAD UNIVERSITY   (Iran)

^c ISLAMIC AZAD UNIVERSITY   (Iran)

^d ISLAMIC AZAD UNIVERSITY   (Iran)

Author keywords

Adsorption; Binding energy; Boron nitride nanotube; Catalytic processes

Indexed keywords

EID: 84866301894     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.07.037     Document Type: Article

References (28)

1. Besley N.A., Blundy A.J. Electronic excited states of Si (100) and organic molecules adsorbed on Si (100). J. Phys. Chem. B 2006, 110:1701-1710.
2. Busca G., Berardinelli S., Resini C., Arrighi L. Technologies for the removal of phenol from fluid streams: a short review of recent developments. J. Hazard. Mater. 2008, 160:265-288.
3. Chakarova S.D., Carlsson A.E. Model study of protein unfolding by interfaces. Phys. Rev. E 2004, 69:21907-21915.
4. Knop A., Pilato L.A. Phenolic Resins - Chemistry. Applications and Performance 1985, Springer-Verlag.
5. Ihm H., White J.M. Stepwise dissociation of thermally activated phenol on Pt (111). J. Phys. Chem. B 2000, 104:6202-6211.
6. Bartlett B., Valdisera J.M., Russell J.N. A comparison of the surface chemistry of phenyl cyanate and phenol on Al (111). Surf. Sci. 1999, 442:265-276.
7. J. Wallace, Kirk-Othmer, encyclopedia of chemical technology, vol. 18, third ed., 2005, p. 747.
8. Zhao J.X., Gao B., Cai Q.H., Wang X.G., Wang X.Z. Theoretical study of phenol adsorption on the (8,0) silicon carbide nanotube. Theor. Chem. Acc. 2011, 129:85-92.
9. Casaletto M.P., Carbone M., Piancastelli M.N., Horn K., Weiss K., Zanoni R. A high resolution photoemission study of phenol adsorption on Si (100). Surf. Sci. 2005, 582:42-48.
10. Myers A.K., Benziger J.B. Effect of substituent groups on the interaction of benzene with nickel. Langmuir 1989, 5:1270-1288.
11. Delle Site L., Alavi A., Abrams C.F. Adsorption energies and geometries of phenol on the (111) surface of nickel: an ab initio study. Phys. Rev. B 2003, 67:193406.
12. Marilena C., Simone M., Ruggero C. Dissociative versus molecular adsorption of phenol on Si (100)2×1: a first-principles calculation. Phys. Rev. B 2007, 76:085332.
13. Karen J., Andris G., Tuukka V., Martti J.P. Adsorption structures of phenol on the Si (001)-(2×1) surface calculated using density functional theory. Phys. Rev. B 2010, 81:235428.
14. Blase X., Rubio A., Louie S.G., Cohen M.L. Stability and band gap constancy of boron-nitride nanotubes. Euro. Phys. Lett. 1994, 28:335-340.
15. Nirmala V., Kolandaivel P. Structure and electronic properties of arm chair boron nitride nanotubes. J. Mol. Struct. (Theochem) 2007, 817:137-145.
16. Loiseau A., Willaime F., Demoncy N., Hug G., Pascard H. Boron nitride nanotubes with reduced numbers of layers synthesized by arc discharge. Phys. Rev. Lett. 1996, 76:4737-4740.
17. Bengu E., Marks L.D. Single-Walled BN nanostructures. Phys. Rev. Lett. 2001, 86:2385-2387.
18. Chen Y., Zhou J., Campbell S.J., Caer G.L. Boron nitride nanotubes: pronounced resistance to oxidation. Appl. Phys. Lett. 2004, 84:2430.
19. Tang C.C., Bando Y., Huang Y., Yue S.L., Gu C.Z., Xu F.F., Golberg D. Fluorination and electrical conductivity of BN nanotubes. J. Am. Chem. Soc. 2005, 127:6552-6553.
20. Lai L., et al. Structural and electronic properties of fluorinated boron nitride nanotubes. J. Phys. Chem. B 2006, 110:14092-14097.
21. Fan Y., Wang Y.S., Lou J.S., Xu S.F., Zhang L.G., An L.N., Heinrich H. Formation of silicon-doped boron nitride bamboo structures via pyrolysis of a polymeric precursor. J. Am. Ceram. Soc. 2006, 89:740-742.
22. Chattaraj P.K., Sarkar U., Roy D.R. Electrophilicity index. Chem. Rev. 2006, 106:2065-2091.
23. Hazarika K.K., Baruah N.C., Deka R.C. Molecular structure and reactivity of antituberculosis drug molecules isoniazid, pyrazinamide, and 2-methylheptylisonicotinate: a density functional approach. Struct. Chem. 2009, 20:1079-1085.
24. Parr R.G., Szentpaly L., Liu S. Electrophilicity index. J. Am. Chem. Soc. 1999, 121:1922-1924.
25. Parr R.G., Pearson R.G. Absolute hardness: companion parameter to absolute electronegativity. J. Am. Chem. Soc. 1983, 105:7512.
26. Hay J.P., Wadt R.W. Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg. J. Chem. Phys. 1985, 82:270.
27. Tournus F., Charlier J.C. Ab initio study of benzene adsorption on carbon nanotubes. Phys. Rev. B 2005, 71:165421.
28. Frisch M.J., et al. Gaussian 03, revision B03 2003, Gaussian Inc., Pittsburgh, PA.