Abstract Noble metal-based catalysts with rationally designed nanostructures have attracted considerable attention due to their excellent catalytic activity for important chemical reactions. It is highly desired to develop efficient nanostructured noble metal based catalysts and to understand the mechanism underlying their catalytic activities. Here, highly efficient nitrophenol reduction was achieved on Pd and Au nanoparticles decorated nitrogen-doped carbon black (NCB). Pd/NCB nanohybrids showed a better performance in the catalytic reduction reaction of 4-nitrophenol compared to Au/NCB catalysts. The improved performance of catalyst can be ascribed to the size of metal nanoparticles, good dispersity and interactions between noble metal nanoparticles and the support. Density functional theory (DFT) calculations reveal that stronger binding energy and greater charge transfer exist between Pd and NCB, implying that N dopant can boost the activity and stability of the hybrid catalysts through enhanced binding energy, more efficient electron transfer and rich active catalytic sites.

中文翻译：

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贵金属纳米颗粒/N掺杂炭黑复合材料催化还原硝基苯酚的机理研究

摘要 具有合理设计的纳米结构的贵金属基催化剂因其对重要化学反应的优异催化活性而受到广泛关注。非常需要开发有效的纳米结构贵金属基催化剂并了解其催化活性的机制。在这里，在 Pd 和 Au 纳米粒子装饰的掺氮炭黑 (NCB) 上实现了高效的硝基苯酚还原。与 Au/NCB 催化剂相比，Pd/NCB 纳米杂化物在 4-硝基苯酚的催化还原反应中表现出更好的性能。催化剂性能的提高可归因于金属纳米颗粒的尺寸、良好的分散性以及贵金属纳米颗粒与载体之间的相互作用。