Theoretical Study of the Anti-CO Poisoning of Pt(111) Catalyst in the Presence of Nafion

The research on the anti-CO poisoning performance of Pt catalyst for direct methanol fuel cell (DMFC) has been the focus of scientists. Nafion membrane is one of the indispensable components in DMFC. In this paper, the effect of Nafion on the anti-CO poisoning of Pt catalyst was studied by density functional theory (DFT). It is found that under the action of Nafion, the adsorption energy of CO on Pt(111) catalyst increases by about 5 eV (the grater the adsorption energy, the better the CO poisoning resistance), which greatly increases the CO poisoning resistance of Pt catalyst. By further calculation, the better the adsorption performance of Nafion on Pt(111) surface, the stronger the anti-CO poisoning ability of Pt catalyst.