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

Abstract

CO oxidative coupling to dimethyl oxalate (DMO) on Pd(111), Pd-Cu(111) and Pd-Al(111) surfaces have been systematically investigated by means of density functional theory (DFT) together with periodic slab models and micro-kinetic modeling. The binding energy result shows 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 COOCH3 intermediates, 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 have been further demonstrated by the micro-kinetic modeling. Therefore, Pd-Al bimetallic catalyst can be applied in practice to effectively enhance the catalytic performance and greatly reduce cost. This study can help with fine-tuning and designing of high-efficient and low-cost Pd-based bimetallic catalysts.

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Publication details

The article was received on 12 Dec 2017, accepted on 07 Feb 2018 and first published on 08 Feb 2018


Article type: Paper
DOI: 10.1039/C7CP08306H
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    CO oxidative coupling to dimethyl oxalate over Pd-Me (Me=Cu, Al) catalysts: A combined DFT and kinetic study

    B. Han, X. Feng, L. Ling, M. Fan, P. Liu, R. Zhang and B. Wang, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C7CP08306H

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