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Volumn 121, Issue 34, 1999, Pages 7931-7932

A general mechanism for CO oxidation on close-packed transition metal surfaces [1]

Author keywords

[No Author keywords available]

Indexed keywords

CARBON MONOXIDE; METAL; RUTHENIUM;

EID: 0033199363     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja991475x     Document Type: Letter
Times cited : (97)

References (15)
  • 8
    • 5944261746 scopus 로고
    • Perdew, J. P. Phys. Rev. B 1986, 33, 8822. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
    • (1986) Phys. Rev. B , vol.33 , pp. 8822
    • Perdew, J.P.1
  • 9
    • 4243553426 scopus 로고
    • Perdew, J. P. Phys. Rev. B 1986, 33, 8822. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 10
    • 4243943295 scopus 로고    scopus 로고
    • a finer k-point sampling (4 × 4 × 1), and an increased number of slab layers (four) have been performed. It was found that the activation energy changed by less than 0.1 eV
    • Optimized normconserving pseudopotentials and 2 × 2 × 1 k-point sampling in the 2 × 2 surface Brillouin zone were used. Convergence checks for the cutoff energy (up to 650 eV), other GGA functionals (PBE) (Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865), a finer k-point sampling (4 × 4 × 1), and an increased number of slab layers (four) have been performed. It was found that the activation energy changed by less than 0.1 eV.
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 13
    • 0026206962 scopus 로고
    • Hoffmann, F. M.; Weisel, M. D.; Peden, C. H. F. Surf. Sci. 1991, 253, 59. Peden, C. H. F.; Goodman, D. W.; Weisel, M. D.; Hoffmann, F. M. Surf. Sci. 1991, 253, 44.
    • (1991) Surf. Sci. , vol.253 , pp. 59
    • Hoffmann, F.M.1    Weisel, M.D.2    Peden, C.H.F.3
  • 15
    • 0344141265 scopus 로고    scopus 로고
    • To obtain the minimum energy pathway, at each MD step the velocity was reset to zero, and the masses of Pt, C, and O were set to be the same
    • To obtain the minimum energy pathway, at each MD step the velocity was reset to zero, and the masses of Pt, C, and O were set to be the same.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.