Adsorption of binary mixtures on two-dimensional surfaces: theory and Monte Carlo simulations

作者：Sanchez Varretti F O; Garcia G D; Pasinetti P M^*; Ramirez Pastor A J

来源：Adsorption, 2014, 20(7): 855-862.

DOI：10.1007/s10450-014-9627-7

• Adsorption
• Binary mixtures
• Monte Carlo simulations
• Quasi-chemical approximation

The adsorption of binary mixtures on square lattices is studied by combining theoretical modeling and Monte Carlo (MC) simulations in grand canonical ensemble. The adsorption thermodynamics is analyzed through the total and partial isotherms. Two theoretical models have been used in the present study: (i) the first, which we called cluster approximation (CA), is based on exact calculations of configurations on finite cells. An efficient algorithm allows us to calculate the detailed structure of the configuration space for cells; and (ii) the second is a generalization of the classical quasi-chemical approximation (QCA) in which the adsorbate is a binary mixture of species and . Adsorbate-adsorbate lateral interactions are incorporated in the context of the two mentioned approximations. Results from CA and QCA are compared with MC simulations. Close agreement between simulated and theoretical data supports the validity of the theoretical models to describe the adsorption of mixed gases on two-dimensional surfaces.

• 出版日期2014-10