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Volumn 603, Issue 18, 2009, Pages

Reaction mechanism of ammonia oxidation over RuO2(1 1 0): A combined theory/experiment approach

Author keywords

Ammonia, ammonia oxidation; Catalysis; Density functional calculations; Models of surface chemical reactions; Ruthenium, ruthenium dioxide; Surface chemical reaction; Synchrotron radiation photoelectron spectroscopy

Indexed keywords

AMMONIA OXIDATION; CATALYTIC ACTIVITY; CORE LEVEL SHIFTS; DENSITY FUNCTIONAL CALCULATIONS; DENSITY FUNCTIONAL THEORY CALCULATIONS; HIGH RESOLUTION; HYDROGEN ABSTRACTION; LOW ACTIVATION; LOW-ACTIVATION ENERGY; MODELS OF SURFACE CHEMICAL REACTIONS; RATE DETERMINING STEP; REACTION MECHANISM; SURFACE CHEMICAL REACTION; SYNCHROTRON RADIATION PHOTOELECTRON SPECTROSCOPY;

EID: 69549118532     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2009.07.025     Document Type: Article
Times cited : (22)

References (21)
  • 1
    • 84978696420 scopus 로고    scopus 로고
    • Ertl G., Knözinger H., and Weitkamp J. (Eds), Wiley, New York
    • In: Ertl G., Knözinger H., and Weitkamp J. (Eds). Handbook of Heterogeneous Catalysis (1997), Wiley, New York
    • (1997) Handbook of Heterogeneous Catalysis
  • 11
    • 69549109341 scopus 로고    scopus 로고
    • note
    • We used generalized gradient approximation (GGA) "PBE" [J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865], employing the computer code VASP [G. Kresse, J. Furthmüller, J. Comput. Mater. Sci. 6 (1996) 15] for the calculations. The electronic wave functions were expanded in plane waves up to a cut-off energy of 37 Ry, and the projector-augment wave method [P.E. Blöchl, Phys. Rev. B 50 (1994) 17953; G. Kresse, D. Joubert, Phys. Rev. B 59 (1999) 1758] was used to describe the interaction between the valence electrons with the nuclei and core electrons. The first Brillouin zone was sampled by a 4 × 8 grid of Monkhorst-Pack k points, and the occupation numbers were broadened with a Fermi-Dirac distribution of width 50 meV.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.