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Theoretical Study of N2O Reduction by CO in Fe‐BEA Zeolite

“…The latter would not be framework Fe III + species proposed from both experimental studies [6,[8][9][10][11][12][13][14][15][16] and theoretical modeling. [17][18][19][20][21][22] This short overview shows that a clear and complete picture of the iron site which is active in N 2 O reduction does not emerge from the data published to date. According to Roy and Pirngruber, [9] two regimes may be operative for N 2 O reduction.…”

“…In this respect, the help of quantum chemical calculations can be decisive, and several models of isolated Fe species stabilized at cationic positions or silanol nests are proposed from DFT calculations. [17][18][19][20][21][22] Iron in zeolite beta (Fe-BEA) demonstrates high efficiency in N 2 O reduction [23,24] and SCR of N 2 O by NH 3 [7] and other reductants. [25] Previous DFT calculations on N 2 O dissociation on a model Fe-BEA cluster with and without the presence of NH 3 [19] exemplified the key role played by the zeolite framework in taking up and releasing charge.…”