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. 2022 Feb 26;7(9):7531–7540. doi: 10.1021/acsomega.1c05532

Table 9. Calculated Ammonia Adsorption Energies, ΔE(BSSE), and BSSE Corrected Energies, ΔE, in kJ mol–1 in Zeolites; FAU, AFI, MFI, MEL, CHA, AEI.

  ΔE(BSSE) ΔE
FAU (T1)(O4) –147 –123
FAU (T1)(O1) –166 –135
AFI (T1)(O2) –153 –115
MFI (T12)(O25) –144 –113
MEL (T4)(O1) –145 –116
CHA (T1)(O1) –169 –135
AEI (T1)(O4) –176 –145