Correlating Acid Properties and Catalytic Function: A First-Principles Analysis of Alcohol Dehydration Pathways on Polyoxometalates
作者： Michael J. Janik , Josef Macht , Enrique Iglesia , Matthew Neurock
DOI: 10.1021/JP8078748
关键词:
摘要: … transition state was identified as the image with the highest … reactants and products with a tangent force that is less than … The greater charge separations (and charges) in the dimers …
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F Richard, R Bader, Atoms in molecules : a quantum theory Clarendon Press. ,(1990)
Matthew Neurock, Rutger Anthony Van Santen, Molecular heterogeneous catalysis ,(2006)
MT Aronson, RJ Gorte, W Eo Farneth, The influence of oxonium ion and carbenium ion stabilities on the Alcohol/H-ZSM-5 interaction☆ Journal of Catalysis. ,vol. 98, pp. 434- 443 ,(1986) , 10.1016/0021-9517(86)90331-3
Xavier López, Carles Bo, Josep M. Poblet, Electronic properties of polyoxometalates: electron and proton affinity of mixed-addenda Keggin and Wells-Dawson anions. Journal of the American Chemical Society. ,vol. 124, pp. 12574- 12582 ,(2002) , 10.1021/JA020407Z
H KNOZINGER, The dehydration of alcohols on alumina XIV. Reactivity and mechanism Journal of Catalysis. ,vol. 24, pp. 57- 68 ,(1972) , 10.1016/0021-9517(72)90007-3
Juergen Eckert, Thomas D Sewell, Joel D Kress, Edward M Kober, Lily L Wang, Glenn Olah, Vibrational Analysis of the Inelastic Neutron Scattering Spectrum of Tetramethylammonium Borohydride by Molecular Dynamics Simulations and Electronic Structure Calculations Journal of Physical Chemistry A. ,vol. 108, pp. 11369- 11374 ,(2004) , 10.1021/JP048479V
M JANIK, R DAVIS, M NEUROCK, A density functional theory study of the alkylation of isobutane with butene over phosphotungstic acid Journal of Catalysis. ,vol. 244, pp. 65- 77 ,(2006) , 10.1016/J.JCAT.2006.08.013
Tsutomu Yamaguchi, Kozo Tanabe, Dehydration of Secondary Alcohols Catalyzed by Solid Acids Bulletin of the Chemical Society of Japan. ,vol. 47, pp. 424- 429 ,(1974) , 10.1246/BCSJ.47.424
John P. Perdew, J. A. Chevary, S. H. Vosko, Koblar A. Jackson, Mark R. Pederson, D. J. Singh, Carlos Fiolhais, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Physical Review B. ,vol. 46, pp. 6671- 6687 ,(1992) , 10.1103/PHYSREVB.46.6671
Noritaka Mizuno, Wonchull Han, Tetsuichi Kudo, Selective Oxidation of Ethane, Propane, and Isobutane Catalyzed by Copper-Containing Cs2.5H1.5PVMo11O40under Oxygen-Poor Conditions☆ Journal of Catalysis. ,vol. 178, pp. 391- 394 ,(1998) , 10.1006/JCAT.1998.2165