CO oxidative coupling to dimethyl oxalate over Pd-Me (Me = Cu, Al) catalysts: a combined DFT and kinetic study.

Title CO oxidative coupling to dimethyl oxalate over Pd-Me (Me = Cu, Al) catalysts: a combined DFT and kinetic study.
Authors B. Han; X. Feng; L. Ling; M. Fan; P. Liu; R. Zhang; B. Wang
Journal Phys Chem Chem Phys
DOI 10.1039/c7cp08306h
Abstract

CO oxidative coupling to dimethyl oxalate (DMO) on Pd(111), Pd-Cu(111) and Pd-Al(111) surfaces was systematically investigated by means of density functional theory (DFT) together with periodic slab models and micro-kinetic modeling. The binding energy results show that Cu and Al can be fine substrates to stably support Pd. The favorable pathway for DMO synthesis on these catalysts starts from the formation of two COOCHintermediates, followed by the coupling to each other, and the catalytic activity follows the trend of Pd-Al(111) > Pd(111) > Pd-Cu(111). Additionally, the formation of DMO is far favorable than that of dimethyl carbonate (DMC) on these catalysts. The results were further demonstrated by micro-kinetic modeling. Therefore, Pd-Al bimetallic catalysts can be applied in practice to effectively enhance the catalytic performance and greatly reduce the cost. This study can help with fine-tuning and designing of high-efficient and low-cost Pd-based bimetallic catalysts.

Citation B. Han; X. Feng; L. Ling; M. Fan; P. Liu; R. Zhang; B. Wang.CO oxidative coupling to dimethyl oxalate over Pd-Me (Me = Cu, Al) catalysts: a combined DFT and kinetic study.. Phys Chem Chem Phys. 2018;20(10):73177332. doi:10.1039/c7cp08306h

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Palladium

Palladium Bohr ModelSee more Palladium products. Palladium (atomic symbol: Pd, atomic number: 46) is a Block D, Group 10, Period 5 element with an atomic weight of 106.42. The number of electrons in each of palladium's shells is 2, 8, 18, 18 and its electron configuration is [Kr] 4d10. The palladium atom has a radius of 137 pm and a Van der Waals radius of 202 pm. In its elemental form, palladium has a silvery white appearance. Palladium is a member of the platinum group of metals (along with platinum, rhodium, ruthenium, iridium and osmium). Elemental PalladiumPalladium has the lowest melting point and is the least dense of the group. Palladium can be found as a free metal and alloyed with other platinum-group metals. Nickel-copper deposits are the main commercial source of palladium. Palladium was discovered and first isolated by William Hyde Wollaston in 1803. Its name is derived from the asteroid Pallas.

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