2011
DOI: 10.1021/jp200329j
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Density Functional Theory Analysis of Dichloromethane and Hydrogen Interaction with Pd Clusters: First Step to Simulate Catalytic Hydrodechlorination

Abstract: A density functional theory (DFT) analysis has been conducted for the gas-phase hydrodechlorination (HDC) of dichloromethane (DCM) with palladium catalyst to achieve a better knowledge of the reaction mechanism involved in the HDC process, which constitutes an emerging technology for the treatment of organochlorinated contaminants. The computational study included the effect of size, oxidation state, and spin configuration of Pd cluster on the adsorption of H2 and DCM reactants on the catalyst surface. Calcula… Show more

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Cited by 39 publications
(45 citation statements)
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“…This suggests a strong interaction of DCM with Pd particles which disfavors its desorption. This is consistent with the results from molecular simulation [41] and XRD, where, as indicated before, the formation of a Pd-C phase was detected in the catalyst used in the HDC of DCM. No HCl desorption was observed in this case, due in part to the lower amount of HCl formed because of the lower chlorine content of the starting molecule and the lower conversion achieved.…”
Section: Tpd Tpo and Flash Pyrolysissupporting
confidence: 92%
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“…This suggests a strong interaction of DCM with Pd particles which disfavors its desorption. This is consistent with the results from molecular simulation [41] and XRD, where, as indicated before, the formation of a Pd-C phase was detected in the catalyst used in the HDC of DCM. No HCl desorption was observed in this case, due in part to the lower amount of HCl formed because of the lower chlorine content of the starting molecule and the lower conversion achieved.…”
Section: Tpd Tpo and Flash Pyrolysissupporting
confidence: 92%
“…The chemically inert core orbitals of palladium and platinum clusters were described with the effective core potentials of Hay and Wadt [40], which include relativistic effects on valence electrons, while the external orbitals were represented with a double-ζ basis set using Dunning/Huzinaga full double-ζ basis set (Lanl2DZ), which was also used for the rest of the atoms of the species involved in this study. Thus, all the simulations were conducted at the B3LYP/Lanl2DZ computational level, which has been proved to be reliable for systems involving Pd atoms [41,42,43,44,45,46]. Full geometry optimization was done for isolated reactants, Pd and Pt clusters and reactants-metal systems.…”
Section: Methodsmentioning
confidence: 99%
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