Interface engineering is an efficient strategy to enhance the electrocatalytic activity of hybrid materials by taking advantage of the synergistic effect of double or even multiple active sites. Here, the rational design of a Pd/NiO atomic interface with well patterned Pd arrays imbedded into NiO thin films are reported to boost the catalytic activity toward the oxygen reduction/evolution reaction. Theoretical analysis elucidates that the Pd (111)/NiO (111) interface with minimized lattice mismatch effectively adsorbs intermediates (OH^*, LiO₂^*, Li₂O₂^*, and Li₂O^*) and induces the growth/decomposition of electrochemical reaction products, which greatly lowers the Gibbs energy barrier of crucial steps and boosts the reaction kinetics. As expected, such hybrid thin films exhibit high catalytic activity for both the oxygen reduction reaction and oxygen evolution reaction, with performance comparable to the benchmarked Pt/C and RuO₂ catalysts. Moreover, favorable performance is also achieved in both aqueous Zn–air batteries and aprotic Li–air batteries with an overpotential of only 0.69 and 0.50 V, respectively. This work suggests the great potential of such particularly morphological hybrid thin films in the development of high-performance catalysts for energy storage and conversion.

中文翻译：

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原子异质界面提高了对氧还原/进化反应的催化活性

界面工程是利用双活性位点甚至多活性位点的协同效应提高杂化材料电催化活性的有效策略。在这里，据报道，Pd/NiO 原子界面的合理设计以及嵌入 NiO 薄膜中的良好图案的 Pd 阵列可提高对氧还原/析出反应的催化活性。理论分析表明，具有最小晶格失配的 Pd (111)/NiO (111) 界面可有效吸附中间体（OH ^*、LiO ₂ ^*、Li ₂ O ₂ ^*和 Li ₂ O ^*）并诱导电化学反应产物的生长/分解，这大大降低了关键步骤的吉布斯能垒并提高了反应动力学。正如预期的那样，这种混合薄膜对氧还原反应和析氧反应均表现出高催化活性，其性能可与基准 Pt/C 和 RuO ₂催化剂相媲美。此外，在水系锌空气电池和非质子锂空气电池中也实现了良好的性能，过电位分别仅为 0.69 和 0.50 V。这项工作表明，这种特殊形态的混合薄膜在开发用于能量存储和转换的高性能催化剂方面具有巨大潜力。