메뉴 건너뛰기




Volumn 14, Issue 2, 2012, Pages 60-68

Monte Carlo-based approach for simulating nanostructured catalytic and electrocatalytic systems

Author keywords

catalysis; electrochemistry; Monte Carlo; nanoparticles; scientific computing

Indexed keywords

ELECTROCATALYTIC SYSTEM; MONTE CARLO; NANO-STRUCTURED;

EID: 84863229345     PISSN: 15219615     EISSN: None     Source Type: Journal    
DOI: 10.1109/MCSE.2011.40     Document Type: Article
Times cited : (7)

References (18)
  • 2
    • 0035841075 scopus 로고    scopus 로고
    • Monte Carlo algorithms for complex surface reaction mechanisms: Efficiency and accuracy
    • DOI 10.1006/jcph.2001.6877
    • J.S. Reese, S. Raimondeau, and D.G. Vlachos, "Monte Carlo Algorithms for Complex Surface Reaction Mechanisms: Efficiency and Accuracy," J. Computational Physics, vol. 173, no. 1, 2001, pp. 302-321. (Pubitemid 33098518)
    • (2001) Journal of Computational Physics , vol.173 , Issue.1 , pp. 302-321
    • Reese, J.S.1    Raimondeau, S.2    Vlachos, D.G.3
  • 3
    • 0017030517 scopus 로고
    • General method for numerically simulating stochastic time evolution of coupled chemical-reactions
    • D.T. Gillespie, "General Method for Numerically Simulating Stochastic Time Evolution of Coupled Chemical-Reactions," J. Computational Physics, vol. 22, no. 4, 1976, pp. 403-434.
    • (1976) J. Computational Physics , vol.22 , Issue.4 , pp. 403-434
    • Gillespie, D.T.1
  • 4
    • 33750170871 scopus 로고    scopus 로고
    • Efficient dynamic monte carlo algorithm for time-dependent catalytic surface chemistry
    • V. Rai, H. Pitsch, and A. Novikov, "Efficient Dynamic Monte Carlo Algorithm for Time-Dependent Catalytic Surface Chemistry," Physical Rev. E., vol. 74, no. 4, 2006, p. 046707.
    • (2006) Physical Rev. E. , vol.74 , Issue.4 , pp. 046707
    • Rai, V.1    Pitsch, H.2    Novikov, A.3
  • 6
    • 0035747102 scopus 로고    scopus 로고
    • Anode materials for low-temperature fuel cells: A density functional theory study
    • DOI 10.1006/jcat.2000.3136
    • E. Christoffersen et al., "Anode Materials for Low-Temperature Fuel Cells: A Density Functional Theory Study," J. Catalysis, vol. 199, no. 1, 2001, pp. 123-131. (Pubitemid 32403890)
    • (2001) Journal of Catalysis , vol.199 , Issue.1 , pp. 123-131
    • Christoffersen, E.1    Liu, P.2    Ruban, A.3    Skriver, H.L.4    Norskov, J.K.5
  • 8
    • 0032136099 scopus 로고    scopus 로고
    • The surface energy of metals
    • PII S003960289800363X
    • L. Vitos et al., "The Surface Energy of Metals," Surface Science, vol. 411, nos. 1-2, 1998, pp. 186-202. (Pubitemid 128431152)
    • (1998) Surface Science , vol.411 , Issue.1-2 , pp. 186-202
    • Vitos, L.1    Ruban, A.V.2    Skriver, H.L.3    Kollar, J.4
  • 9
    • 0347469671 scopus 로고    scopus 로고
    • 3: Structure and adhesion energy
    • 3: Structure and Adhesion Energy," Physical Rev. Letters, vol. 83, no. 20, 1999, pp. 4120-4123.
    • (1999) Physical Rev. Letters , vol.83 , Issue.20 , pp. 4120-4123
    • Hansen, K.H.1
  • 10
    • 0002860723 scopus 로고    scopus 로고
    • Fuel cells-fundamentals and applications
    • L. Carrette, K.A. Friedrich, and U. Stimming, "Fuel Cells-Fundamentals and Applications," Fuel Cells, vol. 1, no. 1, 2001, pp. 5-39.
    • (2001) Fuel Cells , vol.1 , Issue.1 , pp. 5-39
    • Carrette, L.1    Friedrich, K.A.2    Stimming, U.3
  • 11
    • 35448968667 scopus 로고    scopus 로고
    • Theoretical trends in particle size effects for the oxygen reduction reaction
    • J. Greeley et al., "Theoretical Trends in Particle Size Effects for the Oxygen Reduction Reaction," Zeitschrift für Physikalische Chemie [J. Physical Chemistry], vol. 221, nos. 9-10, 2007, pp. 1209-1220.
    • (2007) Zeitschrift für Physikalische Chemie [J. Physical Chemistry] , vol.221 , Issue.9-10 , pp. 1209-1220
    • Greeley, J.1
  • 12
    • 59349098533 scopus 로고    scopus 로고
    • Ptxcoy catalysts degradation in pefc environments: Mechanistic insights
    • A.A. Franco et al., "PtxCoy Catalysts Degradation in PEFC Environments: Mechanistic Insights," J. Electrochemical Soc., vol. 156, no. 3, 2009, pp. B410-B424.
    • (2009) J. Electrochemical Soc. , vol.156 , Issue.3
    • Franco, A.A.1
  • 13
    • 67849085406 scopus 로고    scopus 로고
    • Adsorption-driven surface segregation of the less-reactive alloy component
    • K.J. Andersson et al., "Adsorption-Driven Surface Segregation of the Less-Reactive Alloy Component," J. Am. Chemical Soc., vol. 131, no. 6, 2009, pp. 2404-2407.
    • (2009) J. Am. Chemical Soc. , vol.131 , Issue.6 , pp. 2404-2407
    • Andersson, K.J.1
  • 14
    • 0141929302 scopus 로고    scopus 로고
    • Theory at the electrochemical interface: Reversible potentials and potential-dependent activation energies
    • A.B. Anderson, "Theory at the Electrochemical Interface: Reversible Potentials and Potential-Dependent Activation Energies," Electrochimica Acta, vol. 48, nos. 25-26, 2003, pp. 3743-3749.
    • (2003) Electrochimica Acta , vol.48 , Issue.25-26 , pp. 3743-3749
    • Anderson, A.B.1
  • 15
    • 1842832935 scopus 로고    scopus 로고
    • Constrained variation calculations of electron-transfer transition states using the lagrange method
    • L.N. Kostadinov and A.B. Anderson, "Constrained Variation Calculations of Electron-Transfer Transition States Using the Lagrange Method," Electrochemical and Solid-State Letters, vol. 6, no. 10, 2003, pp. E30-E33.
    • (2003) Electrochemical and Solid-State Letters , vol.6 , Issue.10
    • Kostadinov, L.N.1    Anderson, A.B.2
  • 16
    • 32044467921 scopus 로고    scopus 로고
    • Convergent iterative constrained variation algorithm for calculation of electron-transfer transition states
    • DOI 10.1149/1.2160449
    • M. Aryanpour, V. Rai, and H. Pitsch, "Convergent Iterative Constrained Variation Algorithm for Calculation of Electron-Transfer Transition States," J. Electrochemical Soc., vol. 153, no. 3, 2006, pp. E52-E57. (Pubitemid 43201471)
    • (2006) Journal of the Electrochemical Society , vol.153 , Issue.3
    • Aryanpour, M.1    Rai, V.2    Pitsch, H.3
  • 17
    • 48249147529 scopus 로고    scopus 로고
    • First-principles analysis of oxygen-containing adsorbates formed from the electrochemical discharge of water on Pt(111)
    • V. Rai, M. Aryanpour, and H. Pitsch, "First-Principles Analysis of Oxygen-Containing Adsorbates Formed from the Electrochemical Discharge of Water on Pt(111)," J. Physical Chemistry C, vol. 112, no. 26, 2008, pp. 9760-9768.
    • (2008) J. Physical Chemistry C , vol.112 , Issue.26 , pp. 9760-9768
    • Rai, V.1    Aryanpour, M.2    Pitsch, H.3
  • 18
    • 40949105701 scopus 로고    scopus 로고
    • Effect of particle size and surface structure on adsorption of O and OH on platinum nanoparticles: A first-principles study
    • B.C. Han, C.R. Miranda, and G. Ceder, "Effect of Particle Size and Surface Structure on Adsorption of O and OH on Platinum Nanoparticles: A First-Principles Study," Physical Rev. B, vol. 77, no. 7, 2008, pp. 1-9.
    • (2008) Physical Rev. B , vol.77 , Issue.7 , pp. 1-9
    • Han, B.C.1    Miranda, C.R.2    Ceder, G.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.