期刊
MOLECULAR CATALYSIS
卷 445, 期 -, 页码 307-315出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.mcat.2017.11.039
关键词
DFT; Hydrogen abstraction; Methane; Oxidative coupling; MnNaW/SiO2
资金
- European Union 7th Framework Programme (FP7) [262840]
- Russian Academy of Sciences
- Federal Agency for Scientific Organizations [0303-2016-0001, 0303-2016-0004]
The oxidative coupling of methane using the MnNaW/SiO2 catalyst was considered for the W-Mn two-metal-site model on the (111) surface of alpha-cristobalite by DFT means in the cluster approximation. The crucial step of this process, namely, the hydrogen abstraction from methane is assumed to proceed on whether the terminal W=0 or the Mn=O group. The energy barrier for the methane dissociation on the tungsten species was predicted to be much higher than that for manganese. This allows one to suggest that the Mn species are responsible for hydrogen abstraction from methane. The W species are suggested to play a role in the ethane formation on the surface from tungsten bound methoxy group and govern selective oxidative dehydrogenation of ethane. (C) 2017 Elsevier B.V. All rights reserved.
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