A comparative computational study on hydrogen adsorption on the Ag+, Cu+, Mg2+, Cd2+, and Zn2+ cationic sites in zeolites

Abstract

Three essential factors have been identified (i–iii) for the interaction between H₂ and Ag⁺, Cu⁺, Mg²⁺, Cd²⁺, and Zn²⁺ sites in zeolites: (i) donation from σ_H2 to the cation, (ii) π-backdonation from the cation to antibonding orbital of the molecule, and (iii) the interaction between H₂ and oxygen framework which is crucial for H₂ dissociation on Zn²⁺ sites.