CO oxidative coupling to dimethyl oxalate over Pd-Me (Me = Cu, Al) catalysts: a combined DFT and kinetic study.
Phys Chem Chem Phys
; 20(10): 7317-7332, 2018 Mar 07.
Article
en En
| MEDLINE
| ID: mdl-29485174
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 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 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.
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1
Colección:
01-internacional
Banco de datos:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Asunto de la revista:
BIOFISICA
/
QUIMICA
Año:
2018
Tipo del documento:
Article