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Volumn 109, Issue 1, 2005, Pages 374-380

Reduction of the (001) surface of γ-V2O5 compared to α-V2O5

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CATALYSIS; COMPUTATIONAL METHODS; CRYSTAL LATTICES; MATHEMATICAL MODELS; MONOLAYERS; OXIDATION; OXYGEN; PROBABILITY DENSITY FUNCTION; THERMODYNAMICS; VANADIUM COMPOUNDS;

EID: 12344289552     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp046233k     Document Type: Article
Times cited : (20)

References (54)
  • 19
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    • The version VASP.4.6.12 released on June 27, 2003 has been used
    • The version VASP.4.6.12 released on June 27, 2003 has been used.
  • 21
    • 23244460838 scopus 로고
    • Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson. M. R.i; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671; 1992, 48, 4978.
    • (1992) Phys. Rev. B , vol.48 , pp. 4978
  • 24
    • 12344295162 scopus 로고    scopus 로고
    • 2 molecule are -1.77040 and -9.79444 eV, respectively
    • 2 molecule are -1.77040 and -9.79444 eV, respectively.
  • 27
    • 4944232881 scopus 로고    scopus 로고
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865; 1997, 78, 1396.
    • (1997) Phys. Rev. Lett. , vol.78 , pp. 1396
  • 31
    • 12344297217 scopus 로고    scopus 로고
    • note
    • 5, and bcc vanadium are -58.759 28, -58.701 55, and -8.930 00 eV/formula unit, respectively.
  • 32
    • 0141917879 scopus 로고    scopus 로고
    • National Institute of Standards and Technology; Gaithersburg, MD
    • Linstron, P. J., Mallard, W. G., Eds. NIST Chemistry WebBook; National Institute of Standards and Technology; Gaithersburg, MD, 2001 (http://webbook.nist.gov).
    • (2001) NIST Chemistry WebBook
    • Linstron, P.J.1    Mallard, W.G.2
  • 41
    • 12344299096 scopus 로고    scopus 로고
    • (Free University Berlin), personal communication
    • Theis, W. (Free University Berlin), personal communication, 2004.
    • (2004)
    • Theis, W.1
  • 42
    • 12344296188 scopus 로고    scopus 로고
    • note
    • cean = -469.666 28 eV.
  • 43
    • 12344274035 scopus 로고    scopus 로고
    • note
    • clean = -469.386 47 eV.
  • 47
    • 0024053537 scopus 로고
    • Koukal, J., Ed.; Elsevier: Amsterdam, The Netherlands
    • Scheffler, M. Physics of Solid Surfaces-1987; Koukal, J., Ed.; Elsevier: Amsterdam, The Netherlands, 1988. Scheffler, M.; Dabrowski, J. Philos. Mag. A 1988, 58, 107.
    • (1988) Physics of Solid Surfaces-1987
    • Scheffler, M.1
  • 48
    • 0024053537 scopus 로고
    • Scheffler, M. Physics of Solid Surfaces-1987; Koukal, J., Ed.; Elsevier: Amsterdam, The Netherlands, 1988. Scheffler, M.; Dabrowski, J. Philos. Mag. A 1988, 58, 107.
    • (1988) Philos. Mag. A , vol.58 , pp. 107
    • Scheffler, M.1    Dabrowski, J.2
  • 53
    • 12344294260 scopus 로고    scopus 로고
    • In ref 9, Δγ/2 is shown in Figure 10
    • In ref 9, Δγ/2 is shown in Figure 10.
  • 54
    • 12344322206 scopus 로고    scopus 로고
    • note
    • 5(001) surface becomes more stable, we suggested that the reduction that starts at the surface may initiate the conversion to the lower bulk oxide (see ref 9).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.