化学
双功能
密度泛函理论
离子
分解水
放松(心理学)
量子产额
钙钛矿(结构)
兴奋剂
光化学
化学物理
结晶学
计算化学
无机化学
催化作用
光催化
光电子学
材料科学
光学
心理学
社会心理学
生物化学
荧光
物理
有机化学
作者
Lijing Xiang,L.N. Shi,Junhao Jiang,Yalei Qin,Ruize Xu,Xinyi Zhu,Wenjie Li,Fan Fang,Kun Chang
标识
DOI:10.1021/acs.inorgchem.4c04676
摘要
Defect engineering in SrTiO3 crystals plays a pivotal role in achieving efficient overall solar water splitting, as evidenced by the influence of Al3+ ions. However, the uneven structural relaxation caused by Al3+ ions has been overlooked, significantly affecting the defect state and catalytic activity. When an Al2O3 crucible is used, optimizing this defect engineering presents a significant challenge. In this study, we introduced In3+ into the SrTiO3 crystal to achieve favorable photocatalytic performance. Notably, In3+ stabilizes at the B sites of SrTiO3, outcompeting Al3+, demonstrating a bifunctional effect by simultaneously regulating the concentration of defect charges and mitigating the negative impact of Al3+ on structural relaxation, leading to shallow-state defects. Additionally, the incorporation of In3+ ions effectively prevents the precipitation of perovskite Sr2+. Carrier behavior studies and density functional theory (DFT) calculations provide substantial evidence of the underlying modulating mechanism. Consequently, the optimized In3+-doped SrTiO3 exhibits impressive gas evolution rates of 1.40 mmol·h–1 H2 and 0.69 mmol·h–1 O2 under full-spectrum light irradiation, corresponding to a promising apparent quantum yield (AQY) of 82.36% at 365 nm and a solar-to-hydrogen (STH) efficiency of 0.54%. Such enhanced activity could be attributed to the effective incorporation of In3+ ions, which improves the structural stability of the perovskite SrTiO3 lattice.
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