A Monte Carlo study of subsurface effect on catalytic surface reactions

Khan, K.M.; Yaldram, K.; Khalifeh, J.; Khan, M.A.
June 1997
Journal of Chemical Physics;6/1/1997, Vol. 106 Issue 21, p8890
Academic Journal
Examines the effect of the subsurface in monomer-dimer surface reaction by Monte Carlo method simulation. Presence of the subsurface adding some extra reaction steps to the usual three; Impact of the presence in favoring the enhancement of the steady reactive state; Condition in which the usual second order phase transition is eliminated.


Related Articles

  • Monte Carlo study of the CO-poisoning dynamics in a model for the catalytic oxidation of CO. Albano, Ezequiel V.; Marro, Joaquín; Lewis, Steven P. // Journal of Chemical Physics;12/8/2000, Vol. 113 Issue 22 

    The poisoning dynamics of the Ziff-Gulari-Barshad [Phys. Rev. Lett. 56, 2553 (1986)] model, for a monomer-dimer reaction, is studied by means of Monte Carlo simulations. Studies are performed within the monomer absorbing state and close to the coexistence point. Analysis of the average poisoning...

  • Thermodynamics of symmetric dimers: Lattice density functional theory predictions and simulations. Chen, Y.; Aranovich, G. L.; Donohue, M. D. // Journal of Chemical Physics;4/7/2006, Vol. 124 Issue 13, p134502 

    A new lattice density functional theory (DFT) approach is proposed for symmetric dimers taking into account all possible configurations for molecules adjacent to a central dimer. Comparison with Monte Carlo simulations shows significant improvement of the proposed model compared to previously...

  • Surface tension of associating fluids by Monte Carlo simulations. Tapia-medina, Carlos; Orea, Pedro; Mier-y-Terán, Luis; Alejandre, José // Journal of Chemical Physics;2/1/2004, Vol. 120 Issue 5, p2337 

    Canonical Monte Carlo (NVT-MC) simulations were performed to obtain surface tension and coexistence densities at the liquid–vapor interface of one-site associating Lennard-Jones and hard-core Yukawa fluids, as functions of association strength and temperature. The method to obtain the...

  • Substrate effects on the fractal kinetics of a simple surface reaction. Moiny, F.; Dumont, Martine // Journal of Chemical Physics;10/22/2001, Vol. 115 Issue 16, p7705 

    The reversible monomer–monomer model occurring without diffusion on irregular substrates (probabilistic supports and Sierpinski carpets) is investigated by means of Monte Carlo simulations. The strong influence of the catalyst surface structure on the kinetics of the reaction and its...

  • Monte Carlo simulation of (H2O)8: Evidence for a low-energy S4 structure and characterization of the solid liquid transition. Tsai, C. J.; Jordan, K. D. // Journal of Chemical Physics;9/1/1991, Vol. 95 Issue 5, p3850 

    It is found that (H2O)8 possesses two nearly isoenergetic structures, one with D2d and the other with S4 symmetry, and that the (H2O)8 cluster undergoes a transition between a ‘‘solidlike’’ phase (dominated by the S4 and D2d structures) and...

  • Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer. Shank, Alex; Wang, Yimin; Kaledin, Alexey; Braams, Bastiaan J.; Bowman, Joel M. // Journal of Chemical Physics;4/14/2009, Vol. 130 Issue 14, p144314 

    We report three modifications to recent ab initio, full-dimensional potential energy surfaces (PESs) for the water dimer [X. Huang et al., J. Chem. Phys. 128, 034312 (2008)]. The first modification is a refit of ab initio electronic energies to produce an accurate dissociation energy De. The...

  • On the Difference between Self-Assembling Process of Monomeric and Dimeric Surfactants with the Same Head to Tail Ratio: A Lattice Monte Carlo Simulation. Behjatmanesh-Ardakani, Reza; Farsad, Maryam // Journal of Chemistry;2013, p1 

    Experimental data show that gemini surfactants have critical micelle concentrations that are almost tenfold lower than the CMCs of single chain ones. It is believed that the spacer groups play an important role in this subject. Short hydrophilic or long hydrophobic spacers can reduce CMC...

  • A PHENOMENOLOGICAL MONTE CARLO SIMULATION OF A TWO-STEP DIMER/MONOMER SURFACE REACTION. KRIM, L.; BOUFERGUENE, A.; HOGGAN, P. E.; HAMMOUTENE, D. // International Journal of Modern Physics C: Computational Physics;Oct2011, Vol. 22 Issue 10, p1063 

    In the past few years stochastic models have been extensively used to describe the adsorption and reaction of molecules on metallic surfaces. One such model was due to Ziff, Gulari and Barshad (ZGB) which despite its simplicity was able to capture some important features of surface reactions...

  • Nonlocal pseudopotentials and diffusion Monte Carlo. Mitásˇ, Lubosˇ; Shirley, Eric L.; Ceperley, David M. // Journal of Chemical Physics;9/1/1991, Vol. 95 Issue 5, p3467 

    We have applied the technique of evaluating a nonlocal pseudopotential with a trial function to give an approximate, local many-body pseudopotential which was used in a valence-only diffusion Monte Carlo (DMC) calculation. The pair and triple correlation terms in the trial function have been...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics