info:eu-repo/semantics/article
Adsorption of binary mixtures on two-dimensional triangular lattices
Fecha
2020-11Registro en:
Sanchez Varretti, Fabricio Orlando; Pasinetti, Pedro Marcelo; Bulnes, Fernando Manuel; Ramirez Pastor, Antonio Jose; Adsorption of binary mixtures on two-dimensional triangular lattices; Elsevier Science; Surface Science; 701; 11-2020; 1-10; 121698
0039-6028
CONICET Digital
CONICET
Autor
Sanchez Varretti, Fabricio Orlando
Pasinetti, Pedro Marcelo
Bulnes, Fernando Manuel
Ramirez Pastor, Antonio Jose
Resumen
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.