A QM/MM study on ethene and benzene oxidation using silica-supported chromium trioxide
作者： Indu Kumari , Navjot Kaur , Shuchi Gupta , Neetu Goel
DOI: 10.1007/S00894-018-3899-X
关键词:
摘要: Oxidation of ethene and benzene by chromium oxide (CrO3) supported on silica (SiO2) was investigated employing hybrid quantum mechanics/molecular mechanics (QM/MM) model calculations. Various mechanistic possibilities, such as C-H or C=C bond activation hydrocarbons, were in detail for the reaction with CrO3 grafted a surface. While leads to formation alcohol, epoxide is obtained via activation. The complete routes each product traced found be exothermic. Thermochemical analysis performed predict temperature conditions feasible forward direction. study provides conclusive evidence aid experimentalists further research oxidation hydrocarbons using silica-supported metal oxides. Graphical abstract trioxide.
springer.com
sci-hub.se 参考文章(43)
T. C. Jackson, D. B. Jacobson, B. S. Freiser, Gas-phase reactions of oxoiron(1+) ion (FeO+) with hydrocarbons Journal of the American Chemical Society. ,vol. 106, pp. 1252- 1257 ,(1984) , 10.1021/JA00317A014
Metal Oxides : Chemistry and Applications CRC Press. ,(2005) , 10.1201/9781420028126
John Alastair Duffy, Bonding, Energy Levels and Bands in Inorganic Solids ,(1990)
Yoshihito Shiota, Kunihiko Suzuki, Kazunari Yoshizawa, Mechanism for the direct oxidation of benzene to phenol by FeO Organometallics. ,vol. 24, pp. 3532- 3538 ,(2005) , 10.1021/OM050136B
Feng Dong, Scott Heinbuch, Yan Xie, Jorge J. Rocca, Elliot R. Bernstein, Zhe-Chen Wang, Ke Deng, Sheng-Gui He, Experimental and theoretical study of the reactions between neutral vanadium oxide clusters and ethane, ethylene, and acetylene. Journal of the American Chemical Society. ,vol. 130, pp. 1932- 1943 ,(2008) , 10.1021/JA076007Z
Shi Yin, Zhechen Wang, Elliot R. Bernstein, O-atom transport catalysis by neutral manganese oxide clusters in the gas phase: Reactions with CO, C2H4, NO2, and O2 Journal of Chemical Physics. ,vol. 139, pp. 084307- 084307 ,(2013) , 10.1063/1.4819059
D.S. Kim, I.E. Wachs, Surface chemistry of supported chromium oxide catalysts Journal of Catalysis. ,vol. 142, pp. 166- 171 ,(1993) , 10.1006/JCAT.1993.1198
Shaobin Wang, K Murata, T Hayakawa, S Hamakawa, K Suzuki, Dehydrogenation of ethane with carbon dioxide over supported chromium oxide catalysts Applied Catalysis A-general. ,vol. 196, pp. 1- 8 ,(2000) , 10.1016/S0926-860X(99)00450-0
Kenichi Fukui, The path of chemical reactions - the IRC approach Accounts of Chemical Research. ,vol. 14, pp. 363- 368 ,(1981) , 10.1021/AR00072A001
Sijie Luo, Boris Averkiev, Ke R. Yang, Xuefei Xu, Donald G. Truhlar, Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations Journal of Chemical Theory and Computation. ,vol. 10, pp. 102- 121 ,(2014) , 10.1021/CT400712K