The effect of subsurface layer on the phase diagram of CO–O2 catalytic reaction: a computer simulation study

The effect of the subsurface layer in monomer–dimer surface catalytic reaction is studied by computer simulation. This reaction system has been studied on the surface and subsurface of a body-centred cubic structure, which extends to only two layers in the z-direction. The presence of a subsurface adds several extra reaction steps to the usual three in the ZGB model. It is shown that under certain conditions, the usual second-order phase transition of the ZGB model can be eliminated, and the reactive window width can be increased. This situation is close to the experimental situation.