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. 2020 Nov 12;11(23):10060–10066. doi: 10.1021/acs.jpclett.0c03020

Figure 3.

Figure 3

(a) Vibrational νasym(T-O-T) region of the FTIR spectra of H-SAPO-34 (black line) and Cu-SAPO-34 preactivated in vacuum at 723 K (redline) or in O2 at 623 K followed by vacuum at 523 K (blueline). (b) Simulated vibrational spectra in the same region obtained from static DFT (red lines) and AIMD calculations at 298 K (green lines).