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氧气在质子交换膜(PEM)燃料电池阴极的还原反应特性对电池性能有重要影响。本文通过建立电催化剂Pt表面的氧吸附模型,及氢与氧在Pt表面进行的氧化还原反应模型,运用分子动力学方法模拟研究了氢原子与氧在Pt表面的反应机理,分析了温度对氧气还原反应特性的影响。研究发现,氢原子和氧原子在Pt表面初次吸附是整个氧气还原反应的控制步骤;随着温度升高,氧气还原反应的速度加快,但温度不影响氧气还原反应各个步骤中的产物结构。研究结果对加强理解PEM燃料电池反应机理,推动燃料电池的应用具有重要意义。
The oxygen reduction reaction at the cathode of a proton exchange membrane (PEM) fuel cell has a significant effect on cell performance. In this paper, the model of oxygen adsorption on the Pt surface of the electrocatalyst and the redox reaction model of hydrogen and oxygen on the Pt surface were established. The reaction mechanism between hydrogen atoms and oxygen on the Pt surface was studied by molecular dynamics simulation. Effect of reduction reaction characteristics. It is found that the first adsorption of hydrogen atoms and oxygen atoms on the Pt surface is the control step of the whole oxygen reduction reaction. With the temperature increasing, the oxygen reduction reaction speed is accelerated, but the temperature does not affect the product structure in each step of the oxygen reduction reaction. The results of this study are of great importance to understand the reaction mechanism of PEM fuel cell and promote the application of fuel cell.