Density Functional Theory Calculations of H/D Isotope Effects on Polymer Electrolyte Membrane Fuel Cell Operations
Density Functional Theory Calculations of H/D Isotope Effects on Polymer Electrolyte Membrane Fuel Cell Operations
复制标题
H/D 同位素对聚合物电解质膜燃料电池运行影响的密度泛函理论计算
DOI：
10.1515/zna-2015-0009
复制
发表时间：
2015
期刊：
影响因子：
--
通讯作者：
T. Oi
中科院分区：
文献类型：
--
作者：
S. Yanase;T. Oi
摘要：为了阐明聚合物电解质膜燃料电池运行过程中燃料和排气氢气之间的氢同位素效应，采用密度函数理论计算了阳极Pt催化剂相和燃料电池电解质膜相两相模型种氢的h - d还原配分函数比（rfrs）。39℃时两相氢同位素交换反应的平衡常数为3.2365，与实验估计的3.46 ~ 3.99接近。结果表明，在燃料电池运行过程中，阳极Pt催化剂表面的H+离子与电解质膜相中的H离子呈同位素平衡关系。
Abstract To elucidate hydrogen isotope effects observed between fuel and exhaust hydrogen gases during polymer electrolyte membrane fuel cell operations, H-to-D reduced partition function ratios (RPFRs) for the hydrogen species in the Pt catalyst phase of the anode and the electrolyte membrane phase of the fuel cell were evaluated by density functional theory calculations on model species of the two phases. The evaluation yielded 3.2365 as the value of the equilibrium constant of the hydrogen isotope exchange reaction between the two phases at 39 °C, which was close to the experimentally estimated value of 3.46–3.99 at the same temperature. It was indicated that H+ ions on the Pt catalyst surface of the anode and H species in the electrolyte membrane phase were isotopically in equilibrium with one another during fuel cell operations.