2D/2D Ni-MOF/g-C₃N₄ nanocomposite was utilized for desulfurization. The multilayer pore structure and high specific surface area of Ni-MOF/g-C₃N₄ promote the adsorption and conversion of thiophene. In addition, the two-dimensional structure exposes more active centers and shortens photogenerated carrier migration to the material surface distance, it enhances photogenerated charge transfer. The Ni-MOF and g-C₃N₄ construct a Z-scheme heterojunction structure with tight contact, it effectively enhances the material's photocatalytic redox ability. In the light, the material generates more photocarriers for the production of free radicals including hydroxyl radicals, holes, and superoxide radicals. The higher carrier concentration of Ni-MOF/g-C₃N₄ promotes the activation and oxidation of thiophene, consequently enhancing the photocatalytic desulfurization capability. The results showed that the conversion of thiophene was 98.82 % in 3 h under visible light irradiation. Radical capture experiments and analysis using electron paramagnetic resonance spectroscopy demonstrated that superoxide radicals, holes, and hydroxyl radicals played crucial roles in PODS (photocatalytic oxidative desulfurization). In addition, DFT (density functional theory) calculations were conducted to determine the paths of electron migration and TH (thiophene) adsorption energy. Finally, a mechanism for photocatalytic desulfurization was proposed based on the comprehensive analysis of theoretical calculations and experimental studies.

2D/2D Ni-MOF/gC ₃ N ₄纳米复合材料用于脱硫。 Ni-MOF/gC ₃ N ₄的多层孔结构和高比表面积促进了噻吩的吸附和转化。此外，二维结构暴露出更多的活性中心，缩短了光生载流子迁移到材料表面的距离，增强了光生电荷的转移。 Ni-MOF与gC ₃ N ₄构建紧密接触的Z型异质结结构，有效增强材料的光催化氧化还原能力。在光照下，该材料会产生更多的光载流子，用于产生自由基，包括羟基自由基、空穴和超氧自由基。 Ni-MOF/gC ₃ N ₄较高的载流子浓度促进了噻吩的活化和氧化，从而增强了光催化脱硫能力。结果表明，在可见光照射下3 h，噻吩的转化率为98.82%。自由基捕获实验和电子顺磁共振波谱分析表明，超氧自由基、空穴和羟基自由基在 PODS（光催化氧化脱硫）中发挥着至关重要的作用。此外，还进行了DFT（密度泛函理论）计算以确定电子迁移路径和TH（噻吩）吸附能。最后，基于理论计算和实验研究的综合分析，提出了光催化脱硫机理。