Hydrogen Abstraction from Methane on Cristobalite Supported W and Mn oxo Complexes: A DFT Study | Sciact - CRIS-система Института катализа

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

Журнал

Molecular Catalysis
ISSN: 2468-8231

Вых. Данные

Год: 2018, Том: 445, Страницы: 307-315 Страниц : 9 DOI: 10.1016/j.mcat.2017.11.039

Ключевые слова

DFT, Hydrogen abstraction, Methane, MnNaW/SiO2, Oxidative coupling

Авторы

Shubin A. ^1,2 , Zilberberg I. ^1,2 , Ismagilov I. ¹ , Matus E. ¹ , Kerzhentsev M. ¹ , Ismagilov Z. ^1,3

Организации

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

Информация о финансировании (3)

1	Федеральное агентство научных организаций России	0303-2016-0004
2	Федеральное агентство научных организаций России	0303-2016-0001
3	European Commission	262840 FP7-NMP-2010-LARGE-4 DEMCAMER

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.

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 CAPlusCA

Поступила в редакцию:	14 июл. 2017 г.
Принята к публикации:	29 нояб. 2017 г.
Опубликована online:	22 дек. 2017 г.
Опубликована в печати:	1 февр. 2018 г.

≡ Web of science:	WOS:000424724500035
≡ Scopus:	2-s2.0-85039789610
≡ РИНЦ:	35493372
≡ OpenAlex:	W2779345146
≡ Chemical Abstracts:	2018:416698
≡ Chemical Abstracts (print):	168:522848

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≡ Scopus	17	Сбор данных от 15.02.2026
≡ РИНЦ	18	Сбор данных от 15.02.2026
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