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<p>Controlling charge carrier dynamics through nanostructural engineering remains a pivotal challenge in advancing photocatalyst performance. In this work, sheet-like BiOBr precursors were synthesized via a hydrothermal method, followed by the construction of unique BiOCl micro rings (CMR) through an ion exchange strategy. Systematic characterizations confirm the CMR’s distinct ring-like morphology. Compared to the sheet-like BiOBr, the CMR exhibits a more negative flat-band potential, a lower work function, significant electron delocalization characteristics, and efficient separation of photogenerated carriers. And that endows the CMR with stronger photocatalytic reduction capability. Theoretical calculations further unlock a transition of the CMR from a direct bandgap to an indirect bandgap. This transition, driven by the reconstruction of carrier recombination centers in reciprocal space, reduces the transition dipole moment and significantly suppresses charge recombination. Photocatalytic evaluations under simulated sunlight demonstrated that the CMR degrades methyl orange at rates 2.1 times and 3.7 times higher than those of pristine BiOCl and BiOBr, respectively. The photocatalytic hydrogen evolution rate of CMR is 3 times that of BiOCl and 5.7 times that of BiOBr, respectively. Furthermore, excited-state computational studies elucidate a multi-path MO degradation mechanism involving concurrent nucleophilic, electrophilic and radical attack. This work provides important insights for designing advanced photocatalyst morphologies and deepens the theoretical understanding of molecular degradation pathways.</p>

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Engineering Ring-like BiOCl Photocatalysts via Ion Exchange: Experimental and Computational Informatics

  • 期刊论文

  • 发表日期：

    2026年5月8日

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  • Zhixiang Zhang,
  • Abeer Abdulaziz Alsanad,
  • Guangri Chen,
  • Lianwei Shan,
  • Abdul Khader Jilani Saudagar,
  • Jagadeesh Suriyaprakash

摘要

Controlling charge carrier dynamics through nanostructural engineering remains a pivotal challenge in advancing photocatalyst performance. In this work, sheet-like BiOBr precursors were synthesized via a hydrothermal method, followed by the construction of unique BiOCl micro rings (CMR) through an ion exchange strategy. Systematic characterizations confirm the CMR’s distinct ring-like morphology. Compared to the sheet-like BiOBr, the CMR exhibits a more negative flat-band potential, a lower work function, significant electron delocalization characteristics, and efficient separation of photogenerated carriers. And that endows the CMR with stronger photocatalytic reduction capability. Theoretical calculations further unlock a transition of the CMR from a direct bandgap to an indirect bandgap. This transition, driven by the reconstruction of carrier recombination centers in reciprocal space, reduces the transition dipole moment and significantly suppresses charge recombination. Photocatalytic evaluations under simulated sunlight demonstrated that the CMR degrades methyl orange at rates 2.1 times and 3.7 times higher than those of pristine BiOCl and BiOBr, respectively. The photocatalytic hydrogen evolution rate of CMR is 3 times that of BiOCl and 5.7 times that of BiOBr, respectively. Furthermore, excited-state computational studies elucidate a multi-path MO degradation mechanism involving concurrent nucleophilic, electrophilic and radical attack. This work provides important insights for designing advanced photocatalyst morphologies and deepens the theoretical understanding of molecular degradation pathways.