Scholarlink

<p>Designing efficient and cost-effective catalysts for the oxygen reduction reaction (ORR) is critical for advancing fuel cell technologies. In this work, we employ density functional theory (DFT) to systematically investigate the catalytic properties of PdAg alloys with varying atomic compositions. Among the configurations studied, the Pd₂Ag₂ surface exhibits the most favorable free energy profile for the four-electron ORR pathway, with a notably low overpotential. Electronic structure analysis reveals a d-band center shift and enhanced adsorption balance as key contributors to its superior catalytic activity.To provide a foundation for the experimental realization of PdAg alloys, we fabricated pure silver electrodes via high-temperature sintering at 500&#xa0;°C, 600&#xa0;°C, and 700&#xa0;°C. Morphological characterization using optical microscopy and scanning electron microscopy (SEM) demonstrates that sintering temperature significantly influences the grain structure and surface crystallinity of the Ag electrodes, offering a tunable platform for future Pd integration.This combined theoretical–experimental approach offers both a clear computational design principle and a practical fabrication pathway for the development of high-performance PdAg catalysts for ORR applications.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

DFT-guided design of PdAg catalysts for ORR: Pd₂Ag₂ as an optimal composition

  • 期刊论文

  • 发表日期：

    2025年9月3日

查看全文
  • Tianao Cheng,
  • Zhian Luo,
  • Zhihua Gu

摘要

Designing efficient and cost-effective catalysts for the oxygen reduction reaction (ORR) is critical for advancing fuel cell technologies. In this work, we employ density functional theory (DFT) to systematically investigate the catalytic properties of PdAg alloys with varying atomic compositions. Among the configurations studied, the Pd₂Ag₂ surface exhibits the most favorable free energy profile for the four-electron ORR pathway, with a notably low overpotential. Electronic structure analysis reveals a d-band center shift and enhanced adsorption balance as key contributors to its superior catalytic activity.To provide a foundation for the experimental realization of PdAg alloys, we fabricated pure silver electrodes via high-temperature sintering at 500 °C, 600 °C, and 700 °C. Morphological characterization using optical microscopy and scanning electron microscopy (SEM) demonstrates that sintering temperature significantly influences the grain structure and surface crystallinity of the Ag electrodes, offering a tunable platform for future Pd integration.This combined theoretical–experimental approach offers both a clear computational design principle and a practical fabrication pathway for the development of high-performance PdAg catalysts for ORR applications.