First-principle calculation based on DFT is performed to explore the structural, electronic, optical properties and photocatalytic mechanism of monatomic Au/Bi₄O₅Br₂ adsorption systems. The results indicate that Au/Bi₄O₅Br₂ adsorption systems not only possess excellent structural stability and appropriate band structure, but also exhibit excellent photon-excited carriers generation efficiency. The optical absorption is strengthened and performs significant phenomenon of redshift. The modification method through monatomic Au absorption causes the charge redistribution of the Bi₄O₅Br₂ (−1 0 1) surface, achieving the effective spatial separation of the oxidation center and the reduction center. This significantly improve separation efficiency of the photo-excited electrons and holes. These characters make the Au/ Bi₄O₅Br₂ adsorption system an excellent photocatalyst.

进行了基于DFT的第一性原理计算，以探讨单原子Au / Bi ₄ O ₅ Br ₂吸附体系的结构，电子，光学性质和光催化机理。结果表明，Au / Bi ₄ O ₅ Br ₂吸附系统不仅具有优异的结构稳定性和适当的能带结构，而且还具有优异的光子激发载流子产生效率。光学吸收被增强并且执行明显的红移现象。通过单原子Au吸收进行的改性方法导致Bi ₄ O ₅ Br ₂的电荷重新分布（-1 0 1）表面，实现了氧化中心和还原中心的有效空间分离。这显着提高了光激发电子和空穴的分离效率。这些特征使Au / Bi ₄ O ₅ Br ₂吸附系统成为极好的光催化剂。