title: Adsorption of carbon monoxide on Li-ZSM-5: theoretical study of complexation of Li+ cation with two CO molecules.
abstract: The Li+ cation complexes with one and two CO molecules have been studied computationally. The calculations reveal the conditions when two CO molecules could bind to one Li+ cation in zeolite Li-ZSM-5. In the absence of dicarbonyls (at low adsorbate coverage or at high temperatures), the IR absorption bands can be assigned only on the basis of the Li+ coordination number to the framework oxygen atoms.
authors.affiliation: Institute of Chemical Physics, University of Tartu, 2 Jakobi St., 51014, Tartu, Estonia. kaido.sillar@ut.ee
authors.forename: Kaido
authors.initials: K
authors.lastname: Sillar
authors.forename: Peeter
authors.initials: P
authors.lastname: Burk