A novel bifunctional photocatalyst for overall water splitting and catalyst separations was realized through defect engineering approach. For the first time a systematic investigation of the photocatalytic activity in isostructural oxide is presented. The analysis are based on the optical absorption, band edge potential, energy band gap, and electrons-holes effective masses. The hole-doped Sc₂Cu₂O₅ compound with Ca@Sc site @25%, show high optical absorption in the visible range and small effective masses efficient to suppress backward oxidation reaction. The computed band edge potentials for both valence and conduction band of the Ni@Cu site are deep enough for these compounds to be use as cocatalyst for either of redox reactions. High absorption under visible light irradiation, and increased spin moment was observed in oxygen vacancy configurations at the Cu coordinated defect sites, which is also characterized by the nearest bond length contraction in Cu-O sites after geometry relaxation.

通过缺陷工程方法实现了一种新型的用于双水分解和催化剂分离的双功能光催化剂。首次系统地研究了异结构氧化物中的光催化活性。该分析基于光吸收，带边缘电势，能带隙和电子-空穴有效质量。空穴掺杂Sc ₂ Cu ₂ O ₅Ca @ Sc位点为25％的化合物显示出在可见光范围内的高光吸收，有效抑制反向氧化反应的有效质量较小。Ni @ Cu位点的价态和导带的计算出的带边势均足够深，以至于这些化合物可用作氧化还原反应的助催化剂。在Cu配位缺陷位点处的氧空位构型中观察到在可见光辐射下的高吸收和自旋矩的增加，其特征还在于几何弛豫后Cu-O位点中最近的键长收缩。