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DFT study of new binuclear zirconium(IV) hydride complexes as prospective catalysts for alkane hydrogenolysis under mild conditions

Leila Yur'evna Ustynyuk 1
Leila Yur'evna Ustynyuk
, 
Yuri Aleksandrovich Ustynyuk 1
Yuri Aleksandrovich Ustynyuk
, 
Valery Vasil'evich Lunin 1
Valery Vasil'evich Lunin
10.1016/j.mencom.2010.11.012
Published 2010-11-02
Communication , Volume 20, Issue 6, 337-339
3
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Ustynyuk L. Y., Ustynyuk Y. A., Lunin V. V. DFT study of new binuclear zirconium(IV) hydride complexes as prospective catalysts for alkane hydrogenolysis under mild conditions // Mendeleev Communications. 2010. Vol. 20. No. 6. pp. 337-339.
GOST all authors (up to 50) Copy
Ustynyuk L. Y., Ustynyuk Y. A., Lunin V. V. DFT study of new binuclear zirconium(IV) hydride complexes as prospective catalysts for alkane hydrogenolysis under mild conditions // Mendeleev Communications. 2010. Vol. 20. No. 6. pp. 337-339.
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TY - JOUR
DO - 10.1016/j.mencom.2010.11.012
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2010.11.012
TI - DFT study of new binuclear zirconium(IV) hydride complexes as prospective catalysts for alkane hydrogenolysis under mild conditions
T2 - Mendeleev Communications
AU - Ustynyuk, Leila Yur'evna
AU - Ustynyuk, Yuri Aleksandrovich
AU - Lunin, Valery Vasil'evich
PY - 2010
DA - 2010/11/02
PB - Mendeleev Communications
SP - 337-339
IS - 6
VL - 20
ER -
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@article{2010_Ustynyuk,
author = {Leila Yur'evna Ustynyuk and Yuri Aleksandrovich Ustynyuk and Valery Vasil'evich Lunin},
title = {DFT study of new binuclear zirconium(IV) hydride complexes as prospective catalysts for alkane hydrogenolysis under mild conditions},
journal = {Mendeleev Communications},
year = {2010},
volume = {20},
publisher = {Mendeleev Communications},
month = {Nov},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2010.11.012},
number = {6},
pages = {337--339},
doi = {10.1016/j.mencom.2010.11.012}
}
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Ustynyuk, Leila Yur'evna, et al. “DFT study of new binuclear zirconium(IV) hydride complexes as prospective catalysts for alkane hydrogenolysis under mild conditions.” Mendeleev Communications, vol. 20, no. 6, Nov. 2010, pp. 337-339. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2010.11.012.

Keywords

alkane hydrogenolysis
DFT
quantum chemical calculations
silica surface
Zr hydrides

Abstract

The results of DFT study of the reaction between binuclear ZrIV hydride complex (≡SiO)2(H)Zr(H)2Zr(H)(OSi≡)2 and propane show that centres of this type would be more prospective catalysts for alkane hydrogenolysis under mild conditions (T<450K, P ∼ 1 atm) than previously studied mononuclear ZrIV complexes.

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