Oxidative Activation of Methane over MnNaW/SiO2 Catalysts: Models for Active Sites - Conference attendances | Sciact - CRIS-system of Boreskov Institute of Catalysis

Oxidative Activation of Methane over MnNaW/SiO2 Catalysts: Models for Active Sites Conference attendances

Language

Английский

Participant type

Стендовый

Conference

EuropaCat-XII: 12th European Congress on Catalysis “Catalysis: Balancing the use of fossil and renewable resources”
30 Aug - 4 Sep 2015 , Казань

Authors

Ismagilov Ilʹyas Zinferovich ¹ , Shubin Aleksandr Arkadʹevich ¹ , Zilberberg Igor Leonidovich ¹ , Matus Ekaterina Vladimirovna ¹ , Kerzhentsev Mikhail Anatolievich ¹ , Ismagilov Zinfer Rishatovich ^1,2

Affiliations

1	Boreskov Institute of Catalysis SB RAS
2	Institute of Coal Сhemistry and Material Science of the Siberian Branch of the RAS

The oxidative coupling of methane (OCM) is a promising process for direct production of ethane and ethylene. In the present study quantum-chemical modeling of the active center of MnNaW/SiO2 catalyst were performed at the B3LYP level using the LANL2TZ(F) and 6-311G basis sets for tungsten and lighter atoms, respectively. The optimization of mono- and polynuclear W and Mn species on the surface of α-cristobalite has been performed and values of barrier energy for the abstraction of hydrogen from methane were determined. The barriers of the methane dissociation at oxo-centers of closed-shell configuration provided by the W(+4) and W(+6) species on α-cristobalite are 40-70 kcal/mol. The barrier of C-H activation drops to about 5 kcal/mol for WO(OH)4 + model center where oxygen center possesses radical character. It is proposed that the true OCM active center is that associated with Mn (+5) complex having terminal oxygen ligand with a radical character.

Ismagilov I.Z. , Shubin A.A. , Zilberberg I.L. , Matus E.V. , Kerzhentsev M.A. , Ismagilov Z.R.
Oxidative Activation of Methane over MnNaW/SiO2 Catalysts: Models for Active Sites
EuropaCat-XII: 12th European Congress on Catalysis “Catalysis: Balancing the use of fossil and renewable resources” 30 Aug - 4 Sep 2015