@article { ISI:000311698800036,
	title = {One-pot sol-gel preparation for efficient cobalt-molybdenum-titania hydrotreating catalysts},
	journal = {Chemcatchem},
	volume = {4},
	number = {12},
	year = {2012},
	month = {DEC},
	pages = {2112-2120},
	publisher = {WILEY-V C H VERLAG GMBH},
	address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY},
	abstract = {<p>Titania-based hydrodesulfurization catalysts were prepared by using a one-pot solgel method with the titanium peroxo complex as titanium precursor and molybdenum and cobalt precursors dissolved in the aqueous hydrogen peroxide solution used during synthesis. Catalysts with MoO3 loadings varying from 5 to 40 wt?\% and a Co/Mo atomic ratio of 0.5 were prepared. Solids with molybdenum loadings below 20 wt?\% MoO3 demonstrated poor hydrodesulfurization activity for the model compound thiophene. This was attributed to the presence of a large amount of embedded cobalt and molybdenum species in the titania matrix. A significant increase in the catalytic activity was observed for solids containing 20 and 25 wt?\% of MoO3 on which active species appeared to be accessible on the titania surface. Furthermore, the highest conversion obtained on these solgel solids was superior to the highest conversion obtained on reference catalysts prepared through the impregnation of ammonium heptamolybdate and cobalt nitrate on commercial titania.</p>},
	keywords = {cobalt, heterogeneous catalysis, Molybdenum, sol-gel process, titanium},
	issn = {1867-3880},
	doi = {10.1002/cctc.201200165},
	author = {Nguyen, D. L. and Gillot, S. and Souza, D. O. and Blanchard, P. and Lamonier, Carole and Berrier, E. and Kotbagi, T. V. and Dongare, Mohan K. and Shubhangi B. Umbarkar and Cristol, S. and Payen, E. and Lancelot, Christine}
}
@article { ISI:000379531300011,
	title = {Effect of donors on the activation mechanism in ziegler-natta catalysis: a computational study},
	journal = {Chemcatchem},
	volume = {8},
	number = {10},
	year = {2016},
	month = {MAY},
	pages = {1809-1818},
	publisher = {WILEY-V C H VERLAG GMBH},
	address = {POSTFACH 101161, 69451 WEINHEIM, GERMANY},
	abstract = {<p>Full quantum chemical calculations, using density functional theory (DFT), have been conducted to explain the effect of donors on the {\textquoteleft}{\textquoteleft}activation mechanism{\textquoteright}{\textquoteright} in the Ziegler-Natta (Z-N) catalyst system. In the activation mechanism, the inactive (TiCl4)-Cl-IV catalyst converts into the active (TiCl2Et)-Cl-III catalyst with the help of the AlEt3 present in the system. The donors that have been considered in this study are: ethyl benzoate (eb), two representative diether cases, a phthalate donor, and a silyl ester donor. The results indicate that eb and the diether donor cases donor have a negative effect on the barriers for the activation mechanism. However, the eb donor can be displaced from the MgCl2 surface by AlEt3, which matches experimental observations. For the phthalate, silyl ester and TiCl3-OC4H8Cl cases, the results indicate that a significant induction period would be present in Z-N systems employing such donors or having such a catalytic center, before catalysis could commence.</p>},
	keywords = {Alkylation, aluminum, Density functional calculations, surface chemistry, titanium},
	issn = {1867-3880},
	doi = {10.1002/cctc.201600281},
	author = {Kumawat, Jugal and Gupta, Virendra Kumar and Vanka, Kumar}
}
