Insight into the photodegradation mechanism of bisphenol-A by oxygen doped mesoporous carbon nitride under visible light irradiation and DFT calculations
Fatimah Bukola Shittu, Anwar Iqbal, Mohammad Norazmi Ahmad, Muhammad Rahimi Yusop, Mohamad Nasir Mohamad Ibrahim, Sumiyyah Sabar, Lee D. Wilson, Dede Heri Yuli Yanto
Abstract
) were identified as the predominant active species responsible for the photodegradation process. The photodegradation route was proposed based on the intermediates detected by LC-time-of-flight/mass spectrometry (LC/TOF-MS). The Density of States (DOS) showed that oxygen doping resulted in a higher photoactivity due to the stronger localization and delocalization of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). The adsorption pathway of the BPA on the O-MCN and MCN was successfully predicted using the DFT calculations, namely molecular electrostatic potential (MEP), global and local descriptors.