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dc.contributor.authorWorawaran Thongnuamen_US
dc.contributor.authorThana Maihomen_US
dc.contributor.authorSaowapak Choomwattanaen_US
dc.contributor.authorYuwanda Injongkolen_US
dc.contributor.authorBundet Boekfaen_US
dc.contributor.authorPiti Treesukolen_US
dc.contributor.authorJumras Limtrakulen_US
dc.contributor.otherKasetsart University, Kamphaeng Saen Campusen_US
dc.contributor.otherVidyasirimedhi Institute of Science and Technologyen_US
dc.contributor.otherMahidol Universityen_US
dc.identifier.citationPhysical Chemistry Chemical Physics. Vol.20, No.39 (2018), 25179-25185en_US
dc.description.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.en_US
dc.rightsMahidol Universityen_US
dc.subjectPhysics and Astronomyen_US
dc.titleTheoretical study of CO<inf>2</inf> hydrogenation into formic acid on Lewis acid zeolitesen_US
Appears in Collections:Scopus 2018

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