Jump to main content
Jump to site search

Issue 39, 2018
Previous Article Next Article

Theoretical study of CO2 hydrogenation into formic acid on Lewis acid zeolites

Author affiliations

Abstract

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.

Graphical abstract: Theoretical study of CO2 hydrogenation into formic acid on Lewis acid zeolites

Back to tab navigation

Supplementary files

Article information


Submitted
17 May 2018
Accepted
27 Jun 2018
First published
27 Jun 2018

Phys. Chem. Chem. Phys., 2018,20, 25179-25185
Article type
Paper

Theoretical study of CO2 hydrogenation into formic acid on Lewis acid zeolites

W. Thongnuam, T. Maihom, S. Choomwattana, Y. Injongkol, B. Boekfa, P. Treesukol and J. Limtrakul, Phys. Chem. Chem. Phys., 2018, 20, 25179
DOI: 10.1039/C8CP03146K

Social activity

Search articles by author

Spotlight

Advertisements