Undoubtedly, taking full advantage of near-infrared light (NIR) for the photocatalytic reaction is a promising way to realize the efficient utilization of solar energy. In this work, zirconium carbide (ZrC) has been exploited as a NIR-driven photoactive substance for the simultaneous photodegradation of organic pollutants and photothermal sterilization of Escherichia coli (E. coli). The metallic nature and NIR-responsive localized surface plasmon resonance (LSPR) behaviors of ZrC are revealed by both experimental evidence and density function theory (DFT) calculations. ZrC exhibits extremely wide spectral absorbance, excellent NIR-triggered photosensitive effect and photothermal conversion efficiency. Activation kinetics was performed with DFT to investigate the activation process of O2 to •O2-. In addition, a possible NIR-mediated photocatalytic mechanism of ZrC was proposed on the basis of above DFT simulation and radical scavenging experiments. Metallic ZrC with NIR-responsive activity provides a new perspective for designing full-spectrum-driven photocatalysts.
Keywords: DFT calculation; Metallic ZrC; NIR-driven photocatalysis; Photothermal sterilization.
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