A Full Solar Light Spectrum Responsive B@ZrO₂–OV Photocatalyst: A Synergistic Strategy for Visible-to-NIR Photon Harvesting

The utilization of diffusive solar energy through photocatalytic processes has received tremendous attention. Herein, a full-solar-spectrum photocatalyst with strong near-infrared (NIR) photoactivity, which is based on the synergy of oxygen vacancies (OVs) and doped boron that is cointegrated into zirconia (B@ZrO₂–OV), is designed in this work. The doped photocatalyst is prepared via a controlled one-step NaBH₄ reduction from white ZrO₂. Density functional theory (DFT) calculations reveal that simultaneously introduced OVs and boron dopants on ZrO₂ induced a narrow band gap (4.78 eV) and achieved charge separation (work function of 4.12 eV), thus confirming its excellent photocatalytic activity in the degradation of rhodamine B under NIR irradiation. In contrast, oxygen-deficient ZrO₂ and white ZrO₂ were inactive under NIR light. Therefore, this synergistic strategy provides an efficient way to use the narrow band gap of a classic semiconductor zirconia as a highly efficient catalyst for full-solar-spectrum-driven photocatalysis.