Behavior of hydrogen atom at Nafion–Pt interface

We present a mechanism depicting how a hydrogen atom migrates from a platinum catalyst to a Nafion membrane using ab initio calculations based on density functional theory (DFT). The H atom initially adsorbed on Pt is extracted by the sulfonate group (–SO3−), which is a part of the side chain of Nafion. We found partial electron transfer from the H atom to the Pt, which directly binds to the –SO3− group, through this reaction. The electron-poor H atom conducts in Nafion, and the partial electron transfer from the H atom results in the generation of electric power in polymer electrolyte fuel cells (PEFCs).