Performance comparison of photocatalysts for degradation of organic pollutants using experimental studies supported with DFT and fundamental characterization

Abstract

The effect of different metal supported TiO2 catalysts on the photocatalytic degradation of p-Nitrophenol (PNP) was investigated experimentally and supported by Density Functional Theory (DFT) approach. Process optimization studies were carried out using the best performing catalyst and the effect of different electron acceptors was also investigated. Degradation was strongly influenced by operating parameters and oxidants with efficacy as H2O2 > K2S2O8 > air. DFT simulations confirmed higher electrostatic potential in presence of hydroxyl radicals explaining the higher degradation. Overall, this work clearly establishes the effectiveness of electron acceptors in maximizing PNP degradation and explains the interaction of organic pollutants with different radicals.

Keywords

• Photocatalysis
• Bi-metallic catalysts
• PNP degradation
• Oxidants
• DFT computations