It is of great significance to regulate the coordination environment of ZrO₂ to enhance its photocatalytic hydrogen evolution activity. In this paper, non-metallic elements (A = C, N, P, S) doped ZrO₂ photocatalysts are designed based on first-principles, and further loaded with single-atom Pt. The relationship between the composition and performance of photocatalysts during doping and loading of single-atom is explained through electronic properties, and their photocatalytic hydrogen evolution performance is explored. Loading and doping have a synergistic effect on the modification of ZrO₂, and doping effectively improves its catalytic performance. Among them, P doping greatly reduces the Gibbs free energy of the reaction. After the introduction of Pt single atoms, Pt@ZrO₂(1 1 1)-P still has the best structure for photocatalytic hydrogen evolution, and the good surface electronic activity significantly improves the hydrogen evolution reaction(HER) activity (free energy of −0.01 eV). This design provides a new catalytic model for the photocatalytic hydrogen evolution system and also provides some ideas for understanding the synergistic effects of loading and doping.

调控ZrO ₂的配位环境对提高其光催化析氢活性具有重要意义。本文基于第一性原理设计了非金属元素（A=C、N、P、S）掺杂的ZrO _{2光催化剂，并进一步负载单原子Pt。}通过电子性质解释光催化剂在单原子掺杂和负载过程中的组成与性能之间的关系，并探索其光催化析氢性能。_{负载和掺杂对ZrO 2}的改性具有协同作用,掺杂有效地提高了其催化性能。其中，P掺杂大大降低了反应的吉布斯自由能。引入Pt单原子后，Pt@ZrO ₂ (1  1  1)-P仍具有最佳的光催化析氢结构，良好的表面电子活性显着提高了析氢反应（HER）活性（自由能- 0.01 电子伏特）。该设计为光催化析氢体系提供了一种新的催化模型，也为理解负载和掺杂的协同效应提供了一些思路。