@article { ISI:000239884300028,
	title = {Theoretical study of N2O reduction by CO in Fe-BEA zeolite},
	journal = {Chemphyschem},
	volume = {7},
	number = {8},
	year = {2006},
	month = {AUG},
	pages = {1795-1801},
	publisher = {WILEY-V C H VERLAG GMBH},
	type = {Article},
	address = {PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY},
	abstract = {<p>Quantum mechanical (QM) and QM/molecular mechanics (MM) studies of the full catalytic cycle of N2O reduction by CO in Fe-BEA zeolite, that is, oxidation of BEA-Fe by NO and reduction of BEA-Fe-alpha O by CO, is presented. A large QM cluster, representing half of the channel of the BEA zeolite, is used. The contribution of the MM embedding to the calculated activation energies is found to be negligible. The minimum-energy paths for N2O decomposition and reduction with CO are calculated using the nudged elastic bond (NEB) method. Calculated band experimental activation energies ore in good agreement The two possible orientations for the gaseous molecules adsorbing on the Fe site that ore found lead to different activation energies.</p>},
	keywords = {Density functional calculations, iron, nitrogen oxides, reaction mechanisms, zeolites},
	issn = {1439-4235},
	doi = {10.1002/cphc.200600228},
	author = {Fischer, Gerd and Goursot, Annick and Coq, Bernard and Delahay, Gerard and Pal, Sourav}
}
@article { ISI:000253511900004,
	title = {Comparative study of structural, acidic and hydrophilic properties of Sn-BEA with Ti-BEA using periodic density functional theory},
	journal = {Journal of Physical Chemistry B},
	volume = {112},
	number = {9},
	year = {2008},
	month = {MAR},
	pages = {2573-2579},
	publisher = {AMER CHEMICAL SOC},
	type = {Article},
	address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	abstract = {<p>Periodic density functional theory has been employed to characterize the differences in the structural, Lewis acidic and hydrophilic properties of Sn-BEA and Ti-BEA. We show that the incorporation of Sri increases the Lewis acidity of BEA compared to the incorporation of Ti. Hence, the present work gives insight into the role of Sn in increasing the efficiency of the oxidation reactions. The results also justify that the percentage of Sri substituted in BEA is less than Ti. The structural analysis shows that the first coordination shell of Sri is larger than that of Ti. However, the second coordination of both sites remains the same. The water adsorption properties of these substituted zeolites are quantified. Moreover, we explain the higher Lewis acidity of Sn than the Ti site on the basis of the Fukui functions and charge population analysis.</p>},
	issn = {1520-6106},
	doi = {10.1021/jp709846s},
	author = {Shetty, Sharan and Kulkarni, Bhakti S. and Kanhere, Dilip G. and Goursot, Annick and Pal, Sourav}
}
