翻译成英文：考虑到P掺杂在碳基底中的情况构建了FeN3P-P构型和FeN4P构型的模型计算了不同P掺杂位置的FeN3P和FeN4位点的ORR吉布斯自由能发现P掺杂催化剂普遍比无P掺杂的催化剂ORR反应能量得到优化P的不同位置对自由能的影响有一定差别FeN3P5和FeN4P1是最优秀的构型且前者的势垒更低。

Considering the case of P doping in carbon-based substrates, models of FeN3P-P and FeN4P configurations were constructed, and the ORR Gibbs free energy of FeN3P and FeN4 sites with different P doping positions were calculated. It was found that the P-doped catalyst generally optimized the ORR reaction energy compared to the non-P-doped catalyst, and the different positions of P had some differences in their influence on the free energy. FeN3P5 and FeN4P1 were the most excellent configurations, and the former had a lower energy barrier.