(544hm) Catalytic Hydrogenation of Carbon Monoxide to Formaldehyde in Functionalized Metal Organic Frameworks: An Investigation of Pathway
We have computed the overall reaction pathways in gas phase, inside the functionalized UiO-67, and on the LP cluster analog using the density functional theory (DFT), in addition to more advanced methods. The activation barrier of the rate-limiting step for CO hydrogenation is reduced to 1.67 eV from 3.54 eV for uncatalyzed gaseous reaction. We also did GCMC simulations to calculate adsorption isotherms for CO and H2, which show enhanced pressures for CO and H2 inside the MOF pores. Our results indicate that LPs functionalized MOF, UiO-67-NBF2, is a promising catalyst for gas-phase synthesis of formaldehyde from CO and H2, with enhanced rate and conversion, and the ease of product separation.
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