The adsorption of a mixture of particles with non-additive interactions: a Monte Carlo study

Abstract

The adsorption of binary mixtures with non-additive lateral interactions has been studied through grand canonical Monte Carlo simulations in the framework of the lattice-gas model. The traditional assumption of additive lateral interactions is replaced with a more general one including non-pairwise interactions. It is assumed that the energy linking a certain atom with any of its nearest neighbors strongly depends on the state of occupancy in the first coordination sphere of such an adatom. The process has been monitored through the adsorption isotherms and the differential heats of adsorption. Different combinations of both inter- and intra-species interactions have been considered in the analysis. Interesting behaviors were observed and discussed in terms of the low temperature phases formed in the system.