Single-atom catalysts (SACs) have recently attracted broad scientific interests due to their unique structural feature, the single-atom dispersion. Optimized electronic structure as well as high stability are required for single-atom catalysts to enable efficient electrochemical production of H₂O₂. Herein, we report a facile synthesis method that stabilizes atomic Pd species on the reduced graphene oxide/N-doped carbon hollow carbon nanospheres (Pd1/N-C). Pd1/N-C exhibited remarkable electrochemical H₂O₂ production rate with high faradaic efficiency, reaching 80%. The single-atom structure and its high H₂O₂ production rate were maintained even after 10,000 cycle stability test. The existence of single-atom Pd as well as its coordination with N species is responsible for its high activity, selectivity, and stability. The N coordination number and substrate doping around Pd atoms are found to be critical for an optimized adsorption energy of intermediate *OOH, resulting in efficient electrochemical H₂O₂ production.

单原子催化剂（SAC）最近因其独特的结构特征即单原子分散体而引起了广泛的科学兴趣。单原子催化剂需要优化的电子结构以及高稳定性，以实现高效的H ₂ O ₂电化学生产。在这里，我们报告了一种简便的合成方法，该方法可在还原的氧化石墨烯/ N掺杂的碳空心碳纳米球（Pd1 / NC）上稳定原子Pd种类。Pd1 / NC的电化学H ₂ O ₂产生率高，法拉第效率高，达到80％。单原子结构及其高H ₂ O ₂甚至在10,000次循环稳定性测试后仍保持了生产率。单原子钯的存在及其与N物种的配位是其高活性，选择性和稳定性的原因。发现N配位数和Pd原子周围的底物掺杂对于中间体* OOH的最佳吸附能至关重要，从而可有效产生电化学H ₂ O ₂。