Prediction of adsorption of xenon in zeolite NaA with molecular density functional theory

The Tarazona model of molecular density functional theory is used to determine the adsorption isotherm and the density distribution of xenon atoms in zeolite NaA. We consider the alpha cage of NaA to be fully three-dimensional and we introduce a basis set for the density distribution to make the solution computationally tractable. The results of this density functional theory model are compared to previous results of grand canonical Monte Carlo simulations for the same system.We dedicate this paper to Professor Herbert Wagner, whose excellent contributions to density functional theory typify his valuable role in the advancement of statistical physics