Formation of 3-buten-1-ol over metal encapsulated ZSM-5 from formaldehyde and propene: A Density Functional Theory study

Authors : Tamilmani Selvaraj, Renganathan Rajalingam, Viswanathan Balasubramanian

Pages : 28-35

Doi:10.33435/tcandtc.429557

View : 19 | Download : 15

Publication Date : 2018-12-15

Article Type : Research

Abstract :Carbonyl-ene reaction, which involves C-C bond formation, is an essential organic reaction. Here, we explained the possibility of the C-C bond formation between HCHO and propene catalyzed with Ni 2+ , Pd 2+ , and Pt 2+ exchanged on ZSM-5 zeolite (metal-ZSM-5) by density functional theory. Pt-ZSM-5 exhibits a better activity than other metal-ZSM-5 reported in present work due to high charge transfer among the platinum and formaldehyde. 
Keywords : Carbonyl-ene reaction, ZSM-5 zeolite, Density Functional Theory, Natural Bond Orbital