01566nas a2200253   4500008004100000022001400041245006300055210006200118260007700180300001400257490000600271520075100277653003601028653000901064653002001073653002401093653001301117100001801130700002001148700001701168700002001185700001601205856009101221       2006                        eng d  a1439-423500aTheoretical study of N2O reduction by CO in Fe-BEA zeolite0 aTheoretical study of N2O reduction by CO in FeBEA zeolite  aPO BOX 10 11 61, D-69451 WEINHEIM, GERMANYbWILEY-V C H VERLAG GMBHcAUG  a1795-18010 v73 a<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>10aDensity functional calculations10airon10anitrogen oxides10areaction mechanisms10azeolites1 aFischer, Gerd1 aGoursot, Annick1 aCoq, Bernard1 aDelahay, Gerard1 aPal, Sourav  uhttps://library.ncl.res.in/content/theoretical-study-n2o-reduction-co-fe-bea-zeolite-001640nas a2200193   4500008004100000022001400041245013400055210006900189260007100258300001400329490000800343520086800351100001901219700002501238700002301263700002001286700001601306856012401322       2008                        eng d  a1520-610600aComparative study of structural, acidic and hydrophilic properties of Sn-BEA with Ti-BEA using periodic density functional theory0 aComparative study of structural acidic and hydrophilic propertie  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcMAR  a2573-25790 v1123 a<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>1 aShetty, Sharan1 aKulkarni, Bhakti, S.1 aKanhere, Dilip, G.1 aGoursot, Annick1 aPal, Sourav  uhttps://library.ncl.res.in/content/comparative-study-structural-acidic-and-hydrophilic-properties-sn-bea-ti-bea-using-0