Abstract
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.
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