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Volumn 221, Issue 2, 2004, Pages 510-522

Atomic-scale insight into structure and morphology changes of MoS 2 nanoclusters in hydrotreating catalysts

Author keywords

Density functional theory; Dynamics; Edge states; Edge structure; HDS; Hydrodesulfurization; Model catalyst; Molybdenum disulfide; Morphology; MoS2 nanoclusters; Scanning tunneling microscopy; STM

Indexed keywords

DIMER; GOLD; MOLYBDENUM; SULFUR;

EID: 0742324909     PISSN: 00219517     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jcat.2003.09.015     Document Type: Article
Times cited : (404)

References (66)
  • 23
    • 85030907919 scopus 로고    scopus 로고
    • PhD thesis, University of Aarhus, 2000
    • S. Helveg, PhD thesis, University of Aarhus, 2000.
    • Helveg, S.1
  • 52
    • 85030905987 scopus 로고    scopus 로고
    • The identification was verified by testing many different edge configurations, which did not match the experimental findings; see Ref. [31]. We note that the edge states were found to exist independent of the Au(111) substrate. The major influence of the substrate is on the basal plane region which is rendered slightly conductive by interaction with Au.
    • The identification was verified by testing many different edge configurations, which did not match the experimental findings; see Ref. [31]. We note that the edge states were found to exist independent of the Au(111) substrate. The major influence of the substrate is on the basal plane region which is rendered slightly conductive by interaction with Au.
  • 53
    • 85030899668 scopus 로고    scopus 로고
    • Note that DFT calculations for this configuration have recently indicated that the Mo edge atoms display a small pairing parallel to the edge [31]. However, due to the size of the applied unit cell this pairing cannot be achieved in the present calculations including a gold substrate. The energy associated with the pairing is small, estimated to 0.09 eV. Furthermore, the pairing is not reported for finite-sized Mo edges [30].
    • Note that DFT calculations for this configuration have recently indicated that the Mo edge atoms display a small pairing parallel to the edge [31]. However, due to the size of the applied unit cell this pairing cannot be achieved in the present calculations including a gold substrate. The energy associated with the pairing is small, estimated to 0.09 eV. Furthermore, the pairing is not reported for finite-sized Mo edges [30].
  • 61
    • 85030890734 scopus 로고    scopus 로고
    • The presence of the Au substrate has not been included in the calculation for the S monomer + H configuration since this structure is not expected to be significantly perturbed by Au.
    • The presence of the Au substrate has not been included in the calculation for the S monomer + H configuration since this structure is not expected to be significantly perturbed by Au.
  • 63
    • 85030909214 scopus 로고    scopus 로고
    • 2S.
    • 2S.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.