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Volumn 110, Issue 43, 2006, Pages 21651-21661

On the role of Ti(IV) as a lewis acid in the chemistry of titanium zeolites: Formation, structure, reactivity, and aging of ti-peroxo oxidizing intermediates. A first principles study

Author keywords

[No Author keywords available]

Indexed keywords

CHEMISORPTION; DEHYDRATION; ETHYLENE; MOLECULAR DYNAMICS; OXYGEN; TITANIUM COMPOUNDS; ZEOLITES;

EID: 33751282601     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp065494m     Document Type: Article
Times cited : (48)

References (86)
  • 7
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    • Hill, C. L. Nature 1999, 401, 436.
    • (1999) Nature , vol.401 , pp. 436
    • Hill, C.L.1
  • 47
    • 33751265853 scopus 로고
    • MPI für Festkörperforschung, Stuttgart, and IBM Zürich Research Laboratory
    • CPMD code; MPI für Festkörperforschung, Stuttgart, and IBM Zürich Research Laboratory, 1990-2006. http://www.cpmd.org.
    • (1990) CPMD Code
  • 59
    • 0003625787 scopus 로고
    • Hansen, J. P., Levesque, D., Zinn-Justin, J., Eds.; Elsevier Science: London, UK
    • Madden, P. A. In Liquids, Freezing and Glass Transition; Hansen, J. P., Levesque, D., Zinn-Justin, J., Eds.; Elsevier Science: London, UK, 1991.
    • (1991) Liquids, Freezing and Glass Transition
    • Madden, P.A.1
  • 75
    • 84906360104 scopus 로고    scopus 로고
    • note
    • The basis set size dependency of the energy difference is reported in the Supporting Information.
  • 77
    • 84906374413 scopus 로고    scopus 로고
    • note
    • One water molecule has been found as the sixth Ti ligand, only in very few configurations, at the end of the CP-BM path.
  • 79
    • 84906360102 scopus 로고    scopus 로고
    • note
    • As identical free-energy minimum structures were obtained in Models I and II, the second step of the cycle was not performed with Model II.
  • 81
    • 84906374412 scopus 로고    scopus 로고
    • note
    • 2 becoming molecularly linked to Ti. However, for a configuration taken from the transition state, the energy gap was 320 nm.
  • 82
    • 84906388514 scopus 로고    scopus 로고
    • note
    • 4- tetrahedra, as well.
  • 83
    • 84906403055 scopus 로고    scopus 로고
    • note
    • p is closer to the center of the O*-O(1) bond.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.