Adsorption of binary mixtures on two-dimensional triangular lattices

SANCHEZ-VARRETTI, F.O.; PASINETTI, P.M.; BULNES, F.M.; RAMIREZ-PASTOR, A.J.

SURFACE SCIENCE

ELSEVIER SCIENCE BV

Año: 2020 vol. 701

0039-6028

The adsorption of interacting binary mixtures on triangular lattices is studied by combining theory and Monte Carlo (MC) simulations. Two theoretical approximations are used in the present work: (i) the cluster approximation (CA), based on exact counting of adsorption states on small lattices; and (ii) an extension of the standard quasi-chemical approximation (QCA) that includes two adsorbed species (a and b). In the case of CA, an own algorithm is developed to obtain the configurational grand partition function for small cells. Repulsive lateral couplings between adsorbate-adsorbate species are incorporated in the lattice-gas framework. Theoretical (CA and QCA) total and partial adsorption isotherms are compared with MC simulations. Quantitative and qualitative differences are shown and discussed, being CA the more accurate approach in all cases.