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Hydrogen Abstraction from Methane on Cristobalite Supported W and Mn oxo Complexes: A DFT Study Full article

Journal Molecular Catalysis
ISSN: 2468-8231
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 Shubin A. 1,2 , Zilberberg I. 1,2 , Ismagilov I. 1 , Matus E. 1 , Kerzhentsev M. 1 , Ismagilov Z. 1,3
Affiliations
1 Boreskov Institute of Catalysis SB RAS, Pr. Lavrentieva 5, 630090 Novosibirsk, Russia
2 Novosibirsk State University, St. Pirogova 2, 630090 Novosibirsk, Russia
3 Institute of Coal Chemistry and Material Science SB RAS, Pr. Sovetskiy 18, 650000 Kemerovo, Russia

Funding (3)

1 European Commission 262840 FP7-NMP-2010-LARGE-4 DEMCAMER
2 Federal Agency for Scientific Organizations 0303-2016-0001
3 Federal Agency for Scientific Organizations 0303-2016-0004

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 ANCAN OpenAlex
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
Chemical Abstracts: 2018:416698
Chemical Abstracts (print): 168:522848
OpenAlex: W2779345146
Citing:
DB Citing
Web of science 16
Scopus 17
Elibrary 18
OpenAlex 17
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