Adsorption of 2-chlorophenol on Cu 2 O(1 1 1)-Cu CUS : A first-principles density functional study

Applied Surface Science

Volumn 256, Issue 15, 2010, Pages 4764-4770

  Altarawneh, Mohammednoor ^a   Radny, Marian W ^b   Smith, Phillip V ^b   Mackie, John C ^b   Kennedy, Eric M ^b   Dlugogorski, Bogdan Z ^b   Soon, Aloysius ^c   Stampfl, Catherine ^c  

^a AL HUSSEIN BIN TALAL UNIVERSITY   (Jordan)

^b UNIVERSITY OF NEWCASTLE   (Australia)

^c UNIVERSITY OF SYDNEY   (Australia)

Author keywords

2 Chlorophenol; CuO; DFT calculations; PCDD F; Polychlorodibenzo p dioxins; Polychlorodibenzofurans

Indexed keywords

CALCULATIONS; COPPER OXIDES;

2-CHLOROPHENOLS; DFT CALCULATION; PCDD/F; POLYCHLORODIBENZO-P-DIOXINS; POLYCHLORODIBENZOFURANS;

DENSITY FUNCTIONAL THEORY;

EID: 77950594774     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2010.01.101     Document Type: Article

References (22)

1. Tame N.W., Dlugogorski B.Z., and Kennedy E.M. Prog. Energy Combust. Sci. 33 (2007) 384
2. Stanmore B.R. Combust. Flame 136 (2004) 398
3. Altarawneh M., Dlugogorski B.Z., Kennedy E.M., and Mackie J.C. Prog. Energy Combust. Sci. 35 (2008) 245
4. Alderman S.L., and Dellinger B. J. Phys. Chem. A 109 (2005) 7725
5. Alderman S.L., Farquar G.R., Poliakoff E.D., and Dellinger B. Environ. Sci. Technol. 39 (2005) 7396
6. Altarawneh M., Radny M.W., Smith P.V., Mackie J.C., Dlugogorski B.Z., and Kennedy E.M. Appl. Surf. Sci. 254 (2008) 4218
7. Altarawneh M., Radny M.W., Smith P.V., Mackie J.C., Kennedy E.M., and Dlugogorski B.Z. Surf. Sci. 602 (2008) 1554
8. Sun Q., Altarawneh M., Dlugogorski B.Z., Kennedy E.M., and Mackie J.C. Environ. Sci. Technol. 41 (2007) 5708
9. Altarawneh M., Radny M.W., Smith P.V., Mackie J.C., Dlugogorski B.Z., Kennedy E.M., Soon A., and Stampfl C. J. Chem. Phys. 130 (2008) 184505
10. Soon A., Todorova M., Delley B., and Stampfl C. Phys. Rev. B 75 (2007) 125420
11. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169
12. Kresse G., and Joubert D. Phys. Rev. B 59 (1999) 1758
13. Perdew J.P., Chevary J.A., Vosko S., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
14. Blöchl P.E. Phys. Rev. B 50 (1994) 17953
15. Cunningham S.L. Phys. Rev. B 10 (1974) 4988
16. Weinelt M., Wassdahl N., Wiell T., Karis O., Hasselström J., Bennich P., Nilsson A., Stöhr J., and Samant M. Phys. Rev. B 58 (1998) 7351
17. Lilienfeld O.A., Tavernelli I., Rothlisberger U., and Sebastiani D. Phys. Rev. Lett. 93 (2004) 153004
18. Dellinger B., Lomnicki S., Khachatryan L., Maskos Z., Hall R.W., Adounkpe J., McFerrin C., and Truong H. Proc. Combust. Inst. 31 (2007) 521
19. In the resonance stabilized structure of the 2-chlorophenol, the charge densities are delocalized on the para carbon (C4), the two ortho carbons (C2 and C6), as well as on the O atom (see Fig. 1 in Ref. [7]).
20. Altarawneh M., Dlugogorski B.Z., Kennedy M.E., and Mackie J.C. J. Phys. Chem. A 112 (2008) 3680
21. Lesnard H., Bocquet M.L., and Lorente N. J. Am. Chem. Soc. 129 (2007) 4298
22. Weiss P.S., Kamna M.M., Graham T.M., and Stranick S.J. Langmuir 14 (1998) 1284