Current catalysts used for ethanol oxidation reaction (EOR) cannot effectively prevent CH₃COOH formation, and thus become a major hindrance for direct ethanol fuel cell applications. We report an Ir catalyst that shows great promise for a complete EOR based on density functional theory calculations using PBE functional. The reaction barrier on Ir(100) was found to be 2.10 eV for CH₃COOH formation, which is much higher than currently used Pd and Pt, and 0.57 eV for C-C bond cleavage in CHCO species, which are comparable to Pd and Pt. The result suggests future directions for studying optimal complete EOR catalysts.

中文翻译：

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Ir催化剂：防止乙醇氧化中CH ₃ COOH的形成

当前用于乙醇氧化反应（EOR）的催化剂不能有效地防止CH ₃ COOH的形成，因此成为直接乙醇燃料电池应用的主要障碍。我们报告了一种Ir催化剂，它基于使用PBE官能团的密度泛函理论计算，显示出完整EOR的广阔前景。发现对Ir（100）的反应势垒是CH ₃ COOH形成的2.10 eV，远高于目前使用的Pd和Pt，CHCO物种中CC键裂解的0.57 eV，与Pd和Pt相当。结果为研究最佳的完整EOR催化剂提供了未来的方向。