The catalytic CO oxidative coupling to dimethyl oxalate on Pd clusters anchored on defected graphene: A theoretical study
| Autor: | Ping Liu, Riguang Zhang, Xue Feng, Maohong Fan, Yueting Cao, Baojun Wang, Lixia Ling |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Graphene Process Chemistry and Technology 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Photochemistry 01 natural sciences Catalysis 0104 chemical sciences law.invention chemistry.chemical_compound chemistry law Vacancy defect Cluster (physics) Density functional theory Oxidative coupling of methane Physical and Theoretical Chemistry 0210 nano-technology Dimethyl oxalate Selectivity |
| Zdroj: | Molecular Catalysis. 453:100-112 |
| ISSN: | 2468-8231 |
| DOI: | 10.1016/j.mcat.2018.04.021 |
| Popis: | The catalytic CO oxidative coupling to dimethyl oxalate (DMO) was studied by means of density functional theory (DFT) calculations, and effects of different sizes of Pdn cluster and different defective graphenes on this reaction were also discussed. A series of different sizes of Pdn (n = 1, 4 and 6) anchored on single-vacancy graphene (SVG) was firstly constructed, and the results show that the Pd-SVG catalyst shows remarkable catalytic activity for CO oxidative coupling to DMO. In addition, the single Pd atom supported on different defective graphenes were studied to reveal the effect of the vacancy type of graphene on reaction activity and selectivity. It showes that the favorable pathway is CO COOCH3 coupling path on the Pd supported on the graphene with double vacancy (DVG), which has excellent activity and selectivity. Therefore, Pd-DVG can be considered as effective catalyst to enhance the catalytic performance and greatly reduce cost of noble Pd-based catalysts. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect