NaTaO₃ (NTO), as a popular photocatalyst with the prominent redox ability, largely straddles across the conduction band minimum (CBM) and valence band maximum (VBM) edge over Fermi level. Pristine NTO exhibits the poor light-harvesting ability and the rapid recombination of electron-hole pairs. We proposed an effective method to improve the photocatalytic property of NTO (ABO₃-type) by substituting B site with Sr. The SrxNaTayO3 (SNTO) exhibited the boosted photocatalytic activity toward tetracycline oxidation under solar light irradiation. The rate constant for S_0.5NTO (molar ratio of Sr: Ta = 1 : 2) was 5.1 times higher than the pure NTO. DFT results indicated that the Sr 3d orbital combining the O 2p and Ta 5d hybrid orbitals, widened the VB of SNTO. The band gap was narrowed from 3.86 to 2.82 eV after Sr substitution, which enhanced its light-harvesting ability. The VBM moved upward for 1.42 V and the CBM moved upward for 0.38 V. The shifts of the CBM and VBM, together with the more stretched Ta-O-Ta configuration, highly facilitated the electron-hole pair separation in SNTO. These electronic structure changes accounted for the significant photocatalytic performance enhancement of NaTaO₃ via Sr substitution for B-site-Ta.

NaTaO ₃（NTO）作为一种具有突出的氧化还原能力的流行光催化剂，在费米能级上的导带最小值（CBM）和价带最大值（VBM）的边缘大跨度分布。原始的NTO具有很差的聚光能力和电子-空穴对的快速重组。我们提出了一种有效的方法，通过用Sr取代B位来提高NTO（ABO ₃型）的光催化性能。SrxNaTayO3（SNTO）在太阳光照射下对四环素氧化表现出增强的光催化活性。S _0.5的速率常数NTO（Sr：Ta = 1：2的摩尔比）比纯NTO高5.1倍。DFT结果表明，结合了O 2p和Ta 5d杂化轨道的Sr 3d轨道扩大了SNTO的VB。Sr取代后，带隙从3.86eV缩小到2.82eV，增强了其光捕获能力。VBM向上移动1.42 V，CBM向上移动0.38V。CBM和VBM的偏移以及更拉伸的Ta-O-Ta构型，极大地促进了SNTO中的电子-空穴对分离。这些电子结构的变化说明了通过Sr取代B-位-Ta可以显着提高NaTaO _3的光催化性能。