质子交换膜燃料电池和直接乙醇燃料电池已成为可持续性清洁能源研究的一个聚焦点.在燃料电池中,氧还原反应和乙醇氧化反应是两个重要的反应,其相关高活性、高稳定性并且廉价的催化剂的研发仍然存在很多问题,极大地制约了燃料电池的大规模商业化应用.其中的挑战主要来自于对纳米催化剂结构和反应机理的有限认识.由于实验表征理论计算的结合,对钯基合金纳米材料电催化剂的研究得到了很大的进展.本文从实验和理论计算两个方面出发,重点讨论了应用于氧还原反应和乙醇氧化反应的钯和钯基电催化剂的结构和反应机理方面的近期研究的一些见解.这些见解对未来催化剂的设计与优化有一定的启发意义.“,”The development of efficient electrocatalysts for applications in fuel cells,including proton-exchange membrane fuel cell(PEMFC)and direct ethanol fuel cell(DEFC),has attracted extensive research attention in recent years.Oxygen reduction re-action and ethanol oxidation reaction are two of the key reactions where the design of active,stable and low-cost electrocatalysts is critical for the mass commercializations of PEMFCs and DEFCs.This challenge stems largely from the limited understanding of the catalyst structures and reaction mechanisms.Progress has been made in investigations of electrocatalysts derived from Pd-based al-loy nanomaterials both experimentally and computationally.We highlight herein some of the recent insights into the catalyst struc-tures and reaction mechanisms of Pd and Pd-based electrocatalysts in oxygen reduction reaction and ethanol oxidation reaction.Both experimental and computational aspects will be discussed,along with their implications for the design of optimal electrocata-lysts.