Hydrogen Abstraction from Methane on Cristobalite Supported W and Mn oxo Complexes: A DFT Study Full article
| Journal |
Molecular Catalysis
ISSN: 2468-8231 |
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| Output data | Year: 2018, Volume: 445, Pages: 307-315 Pages count : 9 DOI: 10.1016/j.mcat.2017.11.039 | ||||||
| Tags | DFT, Hydrogen abstraction, Methane, MnNaW/SiO2, Oxidative coupling | ||||||
| Authors |
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| Affiliations |
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Funding (3)
| 1 | Federal Agency for Scientific Organizations | 0303-2016-0004 |
| 2 | Federal Agency for Scientific Organizations | 0303-2016-0001 |
| 3 | European Commission | 262840 FP7-NMP-2010-LARGE-4 DEMCAMER |
Abstract:
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 α-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 WO or the MnO 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.
Cite:
Shubin A.
, Zilberberg I.
, Ismagilov I.
, Matus E.
, Kerzhentsev M.
, Ismagilov Z.
Hydrogen Abstraction from Methane on Cristobalite Supported W and Mn oxo Complexes: A DFT Study
Molecular Catalysis. 2018. V.445. P.307-315. DOI: 10.1016/j.mcat.2017.11.039 WOS Scopus РИНЦ OpenAlex ANCAN
Hydrogen Abstraction from Methane on Cristobalite Supported W and Mn oxo Complexes: A DFT Study
Molecular Catalysis. 2018. V.445. P.307-315. DOI: 10.1016/j.mcat.2017.11.039 WOS Scopus РИНЦ OpenAlex ANCAN
Dates:
| Submitted: | Jul 14, 2017 |
| Accepted: | Nov 29, 2017 |
| Published online: | Dec 22, 2017 |
| Published print: | Feb 1, 2018 |
Identifiers:
| ≡ Web of science: | WOS:000424724500035 |
| ≡ Scopus: | 2-s2.0-85039789610 |
| ≡ Elibrary: | 35493372 |
| ≡ OpenAlex: | W2779345146 |
| ≡ Chemical Abstracts: | 2018:416698 |
| ≡ Chemical Abstracts (print): | 168:522848 |