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首页> 外文会议>International Conference on Renewable Energy and Environmental Technology >Oxygen Reduction Reaction on Pt Surface in PEM Fuel Cell Cathode based on the First-principles Molecular Dynamics
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Oxygen Reduction Reaction on Pt Surface in PEM Fuel Cell Cathode based on the First-principles Molecular Dynamics

机译：基于第一原理分子动力学的PEM燃料电池阴极PT表面上的氧还原反应

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摘要

In proton exchange membrane (PEM) fuel cell cathode, oxygen reduction reaction (ORR) behavior have important effects on fuel cell performance. In this paper, the dynamic oxygen adsorption model and then the redox reaction model for hydrogen and oxygen system were established on the surface of the electricity catalyst Pt. The reaction process of hydrogen and oxygen on the surface of Pt was simulated by first-principles molecular dynamics method, and the influence of temperature on oxygen reduction reaction characteristics was analyzed. The simulation results show that the oxygen atom adsorption on the Pt (111) surface and reaction with the first hydrogen atom are the control step of the oxygen reduction reaction; and the oxygen reduction reaction accelerates with increasing temperature, but the temperature does not affect the geometric structure of the products in the oxygen reduction reaction steps. The results of the simulation agree well with our previous first-principles calclation, and this will be helpful for understanding the mechanism of oxygen reduction reaction in PEM fuel cell cathode.
机译：在质子交换膜（PEM）燃料电池阴极中，氧还原反应（ORR）行为对燃料电池性能具有重要影响。本文在电催化剂PT的表面上建立了动态​​氧吸附模型，然后在氢气系统中建立了氢气和氧系统的氧化还原反应模型。通过第一原理分子动力学方法模拟PT表面上氢和氧的反应过程，分析了温度对氧还原反应特性的影响。仿真结果表明，Pt（111）表面和与第一氢原子的反应的氧原子吸附是氧还原反应的控制步骤;氧还原反应随着温度的增加而加速，但温度不会影响氧还原反应步骤中产物的几何结构。模拟结果与我们以前的第一原理脉冲相同，这将有助于理解PEM燃料电池阴极中的氧还原反应机制。

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