Adsorption of methanol on zeolite Y: An atomistic and quantum chemical study

The adsorption of methanol oil basic faujasite-type zeolites X and Y with different charge compensating interstitial alkali metal cations, M-Y (M = Li+, Na+, K+, Rb+ and Cs+) has been investigated with Monte Carlo docking and quantum chemical methods. The Monte Carlo docking method was used to provide initial energetically favourable methanol molecule positions within the zeolite pore structure. Density functional theory calculations performed on clusters produced geometries and adsorption energies of molecular model clusters representative of the possible methanol adsorption sites. Adsorption energies and geometries are discussed in terms of the identity of the cation and nature of the site.