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Hydrogen abstraction from methane on cristobalite supported W and Mn oxo complexes : A DFT study. / Shubin, A.; Zilberberg, I.; Ismagilov, I. et al.

In: Molecular Catalysis, Vol. 445, 01.02.2018, p. 307-315.

Research output: Contribution to journal › Article › peer-review

Harvard

Shubin, A, Zilberberg, I, Ismagilov, I, Matus, E, Kerzhentsev, M & Ismagilov, Z 2018, 'Hydrogen abstraction from methane on cristobalite supported W and Mn oxo complexes: A DFT study', Molecular Catalysis, vol. 445, pp. 307-315. https://doi.org/10.1016/j.mcat.2017.11.039

APA

Shubin, A., Zilberberg, I., Ismagilov, I., Matus, E., Kerzhentsev, M., & Ismagilov, Z. (2018). Hydrogen abstraction from methane on cristobalite supported W and Mn oxo complexes: A DFT study. Molecular Catalysis, 445, 307-315. https://doi.org/10.1016/j.mcat.2017.11.039

Vancouver

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 Feb 1;445:307-315. doi: 10.1016/j.mcat.2017.11.039

Author

Shubin, A. ; Zilberberg, I. ; Ismagilov, I. et al. / Hydrogen abstraction from methane on cristobalite supported W and Mn oxo complexes : A DFT study. In: Molecular Catalysis. 2018 ; Vol. 445. pp. 307-315.

BibTeX

@article{84c5bbce75884ce78b3212459b9fc406,
title = "Hydrogen abstraction from methane on cristobalite supported W and Mn oxo complexes: A DFT study",
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 W[dbnd]O or the Mn[dbnd]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.",
keywords = "DFT, Hydrogen abstraction, Methane, MnNaW/SiO, Oxidative coupling, MN/NA2WO4/SIO2, MECHANISM, PERFORMANCE, DIRECT CONVERSION, REACTIVITY, MnNaW/SiO2, TRANSITION, CATALYTIC-OXIDATION, SURFACE, BOND ACTIVATION, ATOM TRANSFER",
author = "A. Shubin and I. Zilberberg and I. Ismagilov and E. Matus and M. Kerzhentsev and Z. Ismagilov",
note = "Publisher Copyright: {\textcopyright} 2017 Elsevier B.V.",
year = "2018",
month = feb,
day = "1",
doi = "10.1016/j.mcat.2017.11.039",
language = "English",
volume = "445",
pages = "307--315",
journal = "Molecular Catalysis",
issn = "2468-8231",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Hydrogen abstraction from methane on cristobalite supported W and Mn oxo complexes

T2 - A DFT study

AU - Shubin, A.

AU - Zilberberg, I.

AU - Ismagilov, I.

AU - Matus, E.

AU - Kerzhentsev, M.

AU - Ismagilov, Z.

N1 - Publisher Copyright: © 2017 Elsevier B.V.

PY - 2018/2/1

Y1 - 2018/2/1

N2 - 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 W[dbnd]O or the Mn[dbnd]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.

AB - 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 W[dbnd]O or the Mn[dbnd]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.

KW - DFT

KW - Hydrogen abstraction

KW - Methane

KW - MnNaW/SiO

KW - Oxidative coupling

KW - MN/NA2WO4/SIO2

KW - MECHANISM

KW - PERFORMANCE

KW - DIRECT CONVERSION

KW - REACTIVITY

KW - MnNaW/SiO2

KW - TRANSITION

KW - CATALYTIC-OXIDATION

KW - SURFACE

KW - BOND ACTIVATION

KW - ATOM TRANSFER

UR - http://www.scopus.com/inward/record.url?scp=85039789610&partnerID=8YFLogxK

U2 - 10.1016/j.mcat.2017.11.039

DO - 10.1016/j.mcat.2017.11.039

M3 - Article

AN - SCOPUS:85039789610

VL - 445

SP - 307

EP - 315

JO - Molecular Catalysis

JF - Molecular Catalysis

SN - 2468-8231

ER -

ID: 9160741