Adsorption of carbon monoxide in H-ZSM-5 and Li-ZSM-5 zeolites: an embedded ab initio cluster study

Abstract

The absorption of carbon monoxide with H-ZSM-5 and metal-substituted Li-ZSM-5 zeolites has been investigated by using both cluster and embedded cluster approaches at the HF/6–31G(d,p) level of theory. For the H-ZSM-5 zeolite, the binding energy of CO on a 3T quantum cluster is predicted to be 2.25 kcal/mol for the C-bound complex. The O-bound complex was found to be less stable by about 0.84 kcal/mol. Inclusion of the Madelung potential was found to increase the acidity of the Brønsted acidic site and the CO-binding energy to 4.95 kcal/mol, consequently, it leads better agreement with experimental observation. Similar results were also obtained for the Li-ZSM-5/CO complex. The Madelung potential field from the zeolite framework was found to reverse the order of relative stability of C-bound and O-bound adducts in comparison to the Li +–CO system.