Synergistic Anchoring of Iron Phthalocyanine over Mo₂TiC₂/BiPO₄ Heterostructures for Enhanced Photodegradation of Nerve Agent Simulant and Toxic Dye with DFT-Guided Mechanistic Insights

The enhancement of photocatalytic efficiency of photocatalysts for effectively decontaminating hazardous organic pollutants is a hot research area. Here, BiPO4 nanoparticles were coupled with Mo2TiC2 at various ratios to synthesize the Mo2TiC2/BiPO4 heterojunction, and their light absorbance and reduction of charge recombination were further enhanced by anchoring iron phthalocyanine (FePc) onto their surface. The Mo2TiC2/BiPO4(1:10)FePc nanocomposite outperformed due to the facile fabrication of the heterojunction at the interface and the uniform distribution and intercalation of BiPO4 over and between the Mo2TiC2 sheets. The Mo2TiC2/BiPO4(1:10)FePc nanocomposite degraded 94.71% of DMMP and 99.68% of MB dye within 2 h, with excellent recyclability and photostability. The density functional theory simulations evince that the Mo2TiC2/BiPO4/FePc composite chemisorbed the DMMP and MB which give roots for the efficient degradation of these pollutants over the composite materials. This work reveals the promising potential of the Mo2TiC2/BiPO4/FePc nanocomposite for environmental pollutant remediation.