Amines adsorption on Li- and Na-exchanged MOR: An ONIOM2 Study

The adsorption of amines (NH3, NH2Me, NHMe2 and NMe3) on Li- and Na-exchanged MOR was investigated by the ONIOM2 method. The coordination of amine nitrogen to the alkali cation in zeolite dominates the overall interaction, and the adsorption complexes are further stabilized by weak hydrogen bonding between amine and zeolite framework oxygen atoms. The adsorption energy of amines on Li- and Na-MOR only amounts to about 63-72 and 71-87% of the binding energy of the naked Li+ and Na+ with amines, respectively.