《Table 2–NPA charge distribution and Fukui index of BPA.》

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《Visible–light driven photocatalytic degradation of bisphenol-A using ultrasonically synthesized polypyrrole/K-birnessite nanohybrids:Experimental and DFT studies》

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The FT-IR spectrum of K-Bi revealed a broad，band centered around 3145 cm-1due to OH stretching vibration peak of absorbed H2O，while the bands at 1612，1402，and 1087 cm-1were observed due to the bending vibrations of O–H groups of H2O molecules present in the interlayer space of K-Bi（Fig.2）（Feng et al.，1997） .In the far-IR range，the vibration peak at 532 cm-1was attributed to the presence of MnO6octahedral structure of K-Bi（Feng et al.，1997）.The nanohybrid 6%-Ppy/K-Bi revealed peaks at 3142 and3128 cm-1，while the OH bending peaks were observed at1612，1402，1076，and 1064 cm-1，respectively（Table 1）.The peak at 2827 cm-1was associated with the presence of symmetric CH groups and confirmed the presence of Ppy in K-Bi（Feng et al.，1995；Bernal et al.，2009；Escribano et al.2009；Zhang et al.，2012；Kim et al.，2015；Lu et al.，2018）The peaks at 1525，1303，1267 cm-1were associated with C–C stretching，and C=C stretching vibrations whereas the CN stretching and bending modes of pyrrole units were noticed at 1217 and 1010 cm-1，respectively.The nanohybrid 12%-Ppy/K-Bi exhibited OH stretching vibration peak at 3122and 3028 cm-1，respectively.The CH asymmetric and symmetric stretching vibration peaks were noticed at 2831and 2821 cm-1，respectively.The OH bending modes were found at 1598，1402，and 1064 cm-1whereas the C–C and C=C stretching peaks were observed at 1527，1388，and1263 cm-1.The peaks at 1215 and 1111 cm-1were attributed to CN stretching and bending modes，respectively.The pyrole ring bending modes were found at 968，925，904，877842，808，790，771，680，and 623 cm-1.Although shifting of the peaks was found to be insignificant，the peak intensities as well as broadening of NH/OH region was found to increase with the loading of Ppy due to intense interaction between OH group of K-Bi with the NH of pyrrole and thus confirms the formation of a typical nanohybrid.