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Volumn 107, Issue 34, 2003, Pages 6708-6713

Metal insertion route of the Ni + CO2 → NiO + CO reaction

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CARBON DIOXIDE; DISSOCIATION; ELECTRON TRANSITIONS; MOLECULES; NICKEL; SURFACE REACTIONS;

EID: 0043286430     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0351324     Document Type: Article
Times cited : (32)

References (71)
  • 8
    • 0043148706 scopus 로고    scopus 로고
    • Song, C., Gaffney, A. M., Fujimoto, K., Eds.; ACS Symposium Series No. 809; American Chemical Society; Washington, DC
    • 2 Conversion and Utilization; ACS Symposium Series No. 809; American Chemical Society; Washington, DC, 2002.
    • (2002) 2 Conversion and Utilization
  • 44
    • 0042647736 scopus 로고    scopus 로고
    • note
    • 2 → NiO + CO reaction.
  • 54
    • 0041645819 scopus 로고    scopus 로고
    • note
    • Calculations with the standard 6-311+G(3df) basis set led to unphysical symmetry breaking of the molecular orbitals, which was not observed when the Ni g functions were omitted from the basis set.
  • 60
    • 0042647729 scopus 로고    scopus 로고
    • note
    • Structural parameters obtained at the B3LYP/6-311+G(2d)' level are very similar to those of B3LYP/6-311+G(3df)' data: optimized bond lengths and angles differ only by at most 0.01 Å and 0.7°, respectively.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.