This study presents a novel n-type semiconductor material, silver nitroprusside, possessing a π-acceptor ligand bridged octahedral geometry with a poor spin state metal ligand charge transfer effect. The electronic construction and optical transition properties of the excited state were predicted from the first-principles calculations and configuration interaction singles (CIS) calculations, respectively, so as to reinforce the experimental result. The material was found to be a low band gap (1.65 eV) semiconductor photocatalytic material. Visible light photocatalytic test was conducted to study the degradation of an antibiotic drug, chloramphenicol. Linear sweep voltammetry also displayed a very good electrocatalytic oxygen evolution reaction (OER) performance with a measured current density of 60 mA cm⁻² at an overpotential of 370 mV, which is beneficial for photocatalysis. Our exploration can help improve semiconductor based coordination complexes for application in photocatalysis and electro-catalysis. The main novelty of this research study lies in recommending the incorporation of conjugated π ligands in transition metal complexes as a methodology to fabricate efficient photoelectrodes or photocatalysts.

中文翻译：

---

用于增强电催化和光催化性能的新型半导体-银硝普钠的光学和电子构型

这项研究提出了一种新型的n型半导体材料，硝普钠银，具有π受体配体桥联的八面体几何形状，且自旋态金属配体的电荷转移效果不佳。分别从第一性原理计算和配置相互作用单（CIS）计算中预测了激发态的电子结构和光学跃迁性质，以增强实验结果。发现该材料是低带隙（1.65eV）的半导体光催化材料。进行可见光光催化测试以研究抗生素药物氯霉素的降解。线性扫描伏安法还显示出非常好的电催化氧释放反应（OER）性能，测得的电流密度为60 mA cm ^-2在370 mV的超电势下，对光催化是有益的。我们的探索可以帮助改进用于光催化和电催化的基于半导体的配位化合物。这项研究的主要新颖之处在于建议在过渡金属络合物中掺入共轭π配体作为制造高效光电电极或光催化剂的方法。