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

Реферат: 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.
Библиографическая ссылка: 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 CAPlusCA OpenAlex
Даты:
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.
Идентификаторы БД:
Web of science: WOS:000424724500035
Scopus: 2-s2.0-85039789610
РИНЦ: 35493372
Chemical Abstracts: 2018:416698
Chemical Abstracts (print): 168:522848
OpenAlex: W2779345146
Цитирование в БД:
БД Цитирований
Web of science 16
Scopus 17
РИНЦ 18
OpenAlex 17
Альметрики: