@article { ISI:000337689900034,
	title = {Effect of composition and pretreatment parameters on activity and stability of Cu-Al catalysts for water-gas shift reaction},
	journal = {ChemCatChem},
	volume = {6},
	number = {6},
	year = {2014},
	month = {JUN},
	pages = {1698-1706},
	publisher = {WILEY-V C H VERLAG GMBH},
	type = {Article},
	address = {BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY},
	abstract = {<p>We investigated various Cu species responsible for highly efficient Cu-Al oxide catalyst for the water-gas shift reaction (WGSR). The formation of various Cu species was achieved by systematically varying the Cu-Al composition in the coprecipitated mixed Cu-Al oxides. The Cu-Al composition of 70:30 (Cu-Al-7) was the best for WGSR using the reformate gas composition. In addition, the Cu-Al-7 catalyst reduced under 100\% H-2, was relatively stable with time on stream of 100 h, at higher gas hourly space velocity of 36201 h(-1). The structural investigation of our coprecipitated catalysts with varying Cu-Al compositions revealed the formation of nonzero oxidation state copper and metallic Cu to be essential for the observed WGSR activity. In addition, the highest activity and stability of Cu-Al-7 catalysts reduced under 100\% H-2 at lower temperature was attributed to particle-size stabilization and a lower extent of Cu aggregation by Cu2O and boehmite phases, respectively, along with the formation of various Cu species during the activation protocol for 12 h. Complete CO2 selectivity without methanation was observed for all the Cu-Al compositions irrespective of their pretreatment conditions.</p>},
	keywords = {aluminum, Copper, fuel cells, Hydrogen, reduction},
	issn = {1867-3880},
	doi = {10.1002/cctc.201301049},
	author = {Mane, Rasika B. and Jeong, Dae-Woon and Malawadkar, Atul V. and Roh, Hyun-Seog and Rode, Chandrashekhar V.}
}
@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}
}
