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Journal of Physical Chemistry C
Volumn 111, Issue 5, 2007, Pages 2251-2258
Ab initio molecular dynamics study of heterogeneous nitric acid decomposition reactions on graphite surfaces
Author keywords

[No Author keywords available]
Indexed keywords

CATALYST ACTIVITY; DECOMPOSITION; GRAPHITE; MOLECULAR DYNAMICS; SOOT; SURFACE CHEMISTRY;
EID: 33847342044     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp066581h     Document Type: Article
Times cited : (21)
References (70)
  • 12
  • 37
    • 33847368925 scopus 로고    scopus 로고
    • CPMD, version 3.9; Copyright IBM Corp. 1990-2001, Copyright MPI für Festkörperforschung, Stuttgart, 1997-2001
    • CPMD, version 3.9; Copyright IBM Corp. 1990-2001., Copyright MPI für Festkörperforschung, Stuttgart, 1997-2001.
  • 56
    • 33847408736 scopus 로고    scopus 로고
    • ⊥) is 0.06, and the deposition rate (Δr) is 0.009 ps.
    • ⊥) is 0.06, and the deposition rate (Δr) is 0.009 ps.
  • 57
    • 33847380549 scopus 로고    scopus 로고
    • Two different metadynamics runs were performed. In the first run, we chose a set of two CVs: the CN of the N atom with respect to the three O atoms, CNO; and the average CN of the O atoms with respect to the 12 C atoms that surround the vacancy. COC The parameters used in this run are the following: k1, 1.0 au, M1, 20 amu, k2, 1.0 au, and M2, 20 amu. The height of the hills (W) is 0.94 kcal/mol, their perpendicular width (Δs⊥) is 0.05, and the deposition rate (Δt) is 0.006 ps. In the second run, we chose a set of two CVs as well: the CN of the N atom with respect to the two bare O atoms those that are not bound to the H atom, CNO; and as in the first run, the average CN of the O atoms with respect to the 12 C atoms that surround the vacancy, COC The parameters used in this run are the following: k1, 0.7 au, M1, 30 amu, k2, 1.0 au
    • ⊥) is 0.08, and the deposition rate (Δt) is 0.006 ps.
  • 62
    • 33847413536 scopus 로고    scopus 로고
    • Although NLCC is not included in the dynamics, in this case both the reaetants and the TS configurations have a biradical character and some error compensation may be assumed
    • Although NLCC is not included in the dynamics, in this case both the reaetants and the TS configurations have a biradical character and some error compensation may be assumed.
  • 68
    • 33847412268 scopus 로고    scopus 로고
    • Two different metadynamics runs were performed. In the first run, we chose a set of two CVs: the N2-O4 and the H9-O8 distances. The parameters used in this run are the following: k1, 0.15, M1, 15 amu, k2, 0.10, M2, 10 amu, W, 0.50 kcal/mol, Δs ⊥, 0.2, and Δt, 0.012 ps. In the second run, we chose a set of three CVs: the average CN of the N atoms with respect to the O atoms, CNO; the CN of the H atom of one molecule with respect to the H atom of the other molecule, CHH; and the CN of the O4 atom with respect to N atoms, CO4N. The parameters are k1, 1.0, M1, 50 amu, k2, 1.0, M2, 50 amu, k3, 2.0, M3, 50 amu, W, 0.63 kcal/mol. Δs⊥, 0.1, and Δt, 0.009 ps
    • ⊥ = 0.1, and Δt = 0.009 ps.
  • 69
    • 33847406570 scopus 로고    scopus 로고
    • 3 molecules are confined within ∼5 Å of the surface.
    • 3 molecules are confined within ∼5 Å of the surface.
  • 70
    • 33847395284 scopus 로고    scopus 로고
    • Two different metadynamics runs were performed. In the first run, we chose a set of three CVs: the two N-O and O-H distances, and the average CN of the O atoms with respect to the 12 C atoms that surround the vacancy, C OC. The parameters used in this run are the following: k1, 0.2 au, M1, 5 amu, k2, 0.2 au, M2, 5 amu, k3, 4.0 au, M3, 20 amu, W, 1.00 kcal/mol, Δs ⊥, 0.05, and Δt, 0.009 ps. In the second run, the three CVs are: the average CN of the N atoms with respect to the O atoms, C NO; the CN of the H atom of one molecule with respect to the H atom of the other molecule, CHH; the average CN of the O atoms with respect to the 12 C atoms that surround the vacancy, COC. The parameters used in this run are the following: k1, 1.5 au, M 1, 80 amu, k2, 1.1 au, M2, 80 amu, k 3, 1.2 au
    • ⊥ = 0.05, and Δt = 0.010 ps.

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.