Bukola Shittu, Fatimah and Iqbal, Anwar and Ahmad, Mohammad Norazmi and Yusop, Muhammad Rahimi and Mohamad Ibrahim, Mohamad Nasir and Sabar, Sumiyyah and D. Wilson, Lee and Yuli Yanto, Dede Heri
(2022)
Insight into the photodegradation mechanism of bisphenol-A by oxygen doped mesoporous carbon nitride under visible light irradiation and DFT calculations.
RSC Advances, 12.
pp. 10409-10423.
ISSN 20462069
Abstract
Oxygen doped mesoporous carbon nitride (O-MCN) was successfully synthesized through one-step thermal polymerization of urea and glucose utilizing nanodisc silica (NDS) from rice husk ash as a hard template. The CO2 gas, NH 3 and water vapor produced during the thermal process reshaped the morphology and textural properties of the of O-MCN compared to pristine mesoporous carbon nitride
(MCN). Highest bisphenol A (BPA) removal achieved under visible light irradiation was 97%, with 60% mineralization ([BPA] ¼ 10 mg L�1 : catalyst dosage ¼ 40 mg L-1 ; pH ¼ 10; 180 min). In addition to mesoporosity, the sub-gap impurity states created from the oxygen doping reduced recombination rate of photogenerated carriers. Holes (h+
) and superoxide (O2c�) 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.
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