Origin of Bismuth-Rich Strategy in Bismuth Oxyhalide Photocatalysts,Energy & Environmental Materials

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Origin of Bismuth-Rich Strategy in Bismuth Oxyhalide Photocatalysts
Energy & Environmental Materials ( IF 13.0 ) Pub Date : 2022-05-15 , DOI: 10.1002/eem2.12432
Yang Wang ₁ , Jiazhi Meng ₁ , Shaojie Jing ₁ , Kaiwen Wang ₂ , Chaogang Ban ₁ , Yajie Feng ₁ , Youyu Duan ₁ , Jiangping Ma ₁ , Liyong Gan _{1,

3} , Xiaoyuan Zhou _{1,

3,

4}

Affiliation

Recently, the bismuth-rich strategy via increasing the bismuth content has been becoming one of the most appealing approaches to improve the photocatalytic performance of bismuth oxyhalides. However, insights into the mechanism behind the encouraging experiments are missing. Herein, we report the results of the theory-led comprehensive picture of bismuth-rich strategy in bismuth oxyhalide photocatalysts, selecting Bi₅O₇X (X = F, Cl, Br, I) as a prototype. First-principle calculations revealed that the strategy enables good n-type conductivity, large intrinsic internal electric field, high photoreduction ability and outstanding harvest of visible light, and particularly ranked the intrinsic activity of this family: Bi₅O₇F > Bi₅O₇I > Bi₅O₇Br > Bi₅O₇Cl. Designed experiments confirmed the theoretical predictions, and together, these results are expected to aid future development of advanced photocatalysts.

中文翻译：

卤氧化铋光催化剂中富铋策略的起源

近年来，通过增加铋含量的富铋策略已成为提高卤氧化铋光催化性能最有吸引力的方法之一。然而，人们对这些令人鼓舞的实验背后的机制却缺乏深入的了解。在此，我们报告了以理论为主导的卤氧化铋光催化剂富铋策略的综合结果，选择 Bi ₅ O ₇X ( X = F, Cl, Br, I) 作为原型。第一性原理计算表明，该策略具有良好的n型导电性、大的本征内电场、高光还原能力和出色的可见光捕获能力，并特别对该家族的本征活性进行了排名：Bi₅ O ₇ F > Bi ₅ O ₇ I > Bi ₅ O ₇ Br > Bi ₅ O ₇ Cl。设计的实验证实了理论预测，这些结果预计将有助于先进光催化剂的未来发展。

更新日期：2022-05-15

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