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Volumn 109, Issue 5, 2005, Pages 1652-1655

First principles studies of vanadia - Titania monolayer catalysts: Mechanisms of NO selective reduction

Author keywords

[No Author keywords available]

Indexed keywords

DEPROTONATION; LEWIS ACID; POLYVANADATE; SELECTIVE CATALYTIC REDUCTION (SCR);

EID: 13444270942     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp044752h     Document Type: Article
Times cited : (50)

References (38)
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    • Bond, G.C.1
  • 6
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    • Yin, X.; Han, H.; Gunji, L; Endou, A.; Ammal, S. S. C.; Kubo, M.; Miyamoto, A. J. Phys. Chem. B 1999, 103, 4701. Yin, X.; Han, H.; Miysmoto, A. Phys. Chem. Chem. Phys. 2000, 2, 4243.
    • (2000) Phys. Chem. Chem. Phys. , vol.2 , pp. 4243
    • Yin, X.1    Han, H.2    Miysmoto, A.3
  • 14
    • 13444255292 scopus 로고    scopus 로고
    • note
    • According to the results of ref 10, all TS are below the energy level of the separate reactants. This implies an overall zero-energy barrier, which disagrees with the experiment
  • 15
    • 4243606192 scopus 로고
    • Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2741. Laasonen, K.; Pasquarello, A.; Car, R.; Lee, C.; Vanderbilt, D. Phys. Rev. B 1993, 47, 10142.
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 2741
    • Car, R.1    Parrinello, M.2
  • 18
    • 13444295184 scopus 로고    scopus 로고
    • note
    • 13
  • 23
    • 1242329035 scopus 로고    scopus 로고
    • Henkelman, G.; Uberuaga, B. P.; Jónsson, H. J. Chem. Phys. 2000, 113, 9901. Henkelman, G.; Jónsson, H. J. Chem. Phys. 2000, 113, 9978.
    • (2000) J. Chem. Phys. , vol.113 , pp. 9978
    • Henkelman, G.1    Jónsson, H.2
  • 29
    • 13444288813 scopus 로고    scopus 로고
    • note
    • 22). These discrepancies are difficult to analyze because there are also differences both in the structural details of the models, and in the theoretical approaches.
  • 30
    • 13444277585 scopus 로고    scopus 로고
    • note
    • A high reactivity of the V-O-Ti site was also computed in ref 8.
  • 31
    • 13444289403 scopus 로고    scopus 로고
    • note
    • 1
  • 32
    • 0035911479 scopus 로고    scopus 로고
    • Nova, I.; Lietti, L.; Tronconi, E.; Forzatti, P. Chem. Eng. Sci. 2001, 56, 1229. Wong, W. C.; Nobe, K. Ind. Eng. Chem. Prod. Res. Dev. 1984, 23, 564; Marshneva, V. I.; Slavinskaya, E. M.; Kalinkina, O. V.; Odegova, G. V.; Moroz, E. M.; Lavrova, G. V.; Salanov, A. N. J. Catal. 1995, 124, 171.
    • (2001) Chem. Eng. Sci. , vol.56 , pp. 1229
    • Nova, I.1    Lietti, L.2    Tronconi, E.3    Forzatti, P.4
  • 33
    • 0021606944 scopus 로고
    • Nova, I.; Lietti, L.; Tronconi, E.; Forzatti, P. Chem. Eng. Sci. 2001, 56, 1229. Wong, W. C.; Nobe, K. Ind. Eng. Chem. Prod. Res. Dev. 1984, 23, 564; Marshneva, V. I.; Slavinskaya, E. M.; Kalinkina, O. V.; Odegova, G. V.; Moroz, E. M.; Lavrova, G. V.; Salanov, A. N. J. Catal. 1995, 124, 171.
    • (1984) Ind. Eng. Chem. Prod. Res. Dev. , vol.23 , pp. 564
    • Wong, W.C.1    Nobe, K.2
  • 37
    • 13444286671 scopus 로고    scopus 로고
    • note
    • In the mechanism proposed in refs 28 and 29, the V=O and V - OH functions are provided by distinct surface sites.
  • 38
    • 13444313778 scopus 로고    scopus 로고
    • note
    • 2NO.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.