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Title: Theoretical study of CO<inf>2</inf> hydrogenation into formic acid on Lewis acid zeolites
Authors: Worawaran Thongnuam
Thana Maihom
Saowapak Choomwattana
Yuwanda Injongkol
Bundet Boekfa
Piti Treesukol
Jumras Limtrakul
Kasetsart University, Kamphaeng Saen Campus
Vidyasirimedhi Institute of Science and Technology
Mahidol University
Keywords: Chemistry;Physics and Astronomy
Issue Date: 1-Jan-2018
Citation: Physical Chemistry Chemical Physics. Vol.20, No.39 (2018), 25179-25185
Abstract: © 2018 the Owner Societies. Conversion of carbon dioxide (CO2) to more valuable chemicals is nowadays receiving increasing attention from an environmental and industrial point of view. Herein, we computationally investigated CO2 hydrogenation to formic acid on Lewis acid zeolites by means of density functional theory (DFT) with the M06-L functional. The reaction proceeds in two steps, hydrogenation of CO2 to form the formate intermediate and hydrogen-abstraction to form formic acid. A defect zeolite seems to be favored over a perfect one, leading to its low rate determining step barrier of 5.2 kcal mol-1. We also considered the effect of the zeolite frameworks and found that the catalytic activities are in the order Sn-ZSM-5 > Sn-BEA > Sn-FAU. Finally, we performed catalytic activity screenings of tetravalent metals (Ge, Zr and Hf) substituted into the defect Sn-ZSM-5 zeolite. The order Hf > Zr > Sn > Ge was found based on the rate determining step activation energy. The difference in activation energy can be explained by the difference in charge transfer from the catalytic site to the reacting molecules.
ISSN: 14639076
Appears in Collections:Scopus 2018

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