Esam Zaki Hamad

Density functional investigations on the acidic properties of the novel ZOL molecular sieves

Density functional calculations on periodic models of various acidic microporous molecular sieves, viz., H-CHA, H-SAPO-34, H-ZOL-1C, and H-ZOL-2C, are conducted to characterize the acidic properties of the novel zeolites with organic lattices (ZOL) sieves and to compare them to the acidic properties of the largely-investigated zeolites and SAPOs. Adsorption energy of ammonia as a basic probe is considered to tackle this goal. Introducing methylene group into the inorganic zeolite framework is studied. Results show that ZOL have intermediate acid site strength between the zeolite and SAPO of the same structural topology.