Photocatalytic water splitting for hydrogen production with earth-abundant metal complexes as the catalysts becomes one of most effective pathways to solve the problems of energy shortage and environmental pollution. Here, two Ni(II) complexes of Ni(qbz)(hqt)₂ (qbz = 2-quinoline benzimidazole, hqt = 8-quinolinethio) (complex 1) and Ni(qbo)(hqt)₂ (qbo = 2-quinoline benzothiazole) (complex 2) were synthesized and their performances for H₂ generation were explored. A stable reaction system was established with triethanolamine as sacrificial electron donor and fluorescein (Fl) as the photosensitizer. Complex 2 has good hydrogen-production performance, over 25 mg of which 1250 μmol of H₂ can be released after irradiation for 3 h under optimal conditions. Density functional theory (DFT) was adopted to unveil the relationship between active site and performance of nickel catalyst, and the hydrogen-production performance of catalysts can be predicted preliminarily by DFT. Meanwhile, the mechanism for H₂ generation was discussed by theory and experiment. This work provides a way of experiment combining theory to find excellent catalysts with less time and energy.

以地球上储量丰富的金属配合物为催化剂的光催化水分解制氢成为解决能源短缺和环境污染问题的最有效途径之一。这里，两个 Ni(II) 配合物 Ni(qbz)(hqt) ₂ (qbz = 2-喹啉苯并咪唑，hqt = 8-喹啉硫基) (配合物1 ) 和 Ni(qbo)(hqt) ₂ (qbo = 2-喹啉)合成了苯并噻唑（苯并噻唑）（配合物2 ）并探讨了它们产生H _{2的性能。}以三乙醇胺为牺牲电子供体、荧光素(Fl)为光敏剂建立了稳定的反应体系。配合物2具有良好的产氢性能，在最佳条件下辐照3 h后可释放25 mg以上的H ₂，其中1250 μmol的H 2 。采用密度泛函理论（DFT）揭示了镍催化剂活性位点与性能之间的关系，并通过DFT可以初步预测催化剂的制氢性能。同时，通过理论和实验对H ₂的产生机理进行了探讨。这项工作提供了一种实验结合理论的方法，以更少的时间和精力找到优异的催化剂。