Effect of the ratio of reactants on the phase diagram of heterogeneous catalytic reactions: a Monte Carlo simulation study

摘要

This study considers models of the type (1/n)A(n) + (1/m)B-m-->AB to investigate the effect of size ratio of reactants (m/n) on the phase diagram of a particular reaction. For monomer-monomer and dimer-dimer models continuous and discontinuous transition points with a steady reactive window width are obtained. We have studied trimer-trimer (m=n=3) and monomer-trimer (m = 3 and n = 1) models. It is obvious that whenever the m/n size ratio is one a single transition point is observed at y(A) = 0.5, which separates two poisoned states (where y(A) is concentration of A). However, a steady reactive window is obtained if the m/n size ratio is not equal to one. The width of the steady reactive window is a function of the min size ratio. (C) 2000 Elsevier Science B.V. All rights reserved. References: 17