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-0