Abstract
Using density functional theory method, we have studied O2 and CO molecules adsorption on the Pt13 and Pt12Cu clusters, respectively. Analysis of the adsorption energies, O–O bond length, and natural bond orbital (NBO) charge indicates that the copper doping plays an important role in the enhanced reduction of O2 molecule in low temperature fuel cells (LTFCs). On the other hand, contrary to the adsorption of O2 molecule, the calculated adsorption energies, NBO charge and molecular orbitals show that the copper doping significantly weakens the adsorption of the CO molecule, indicating that the Cu-doped Pt catalyst is resistant to CO poisoning in the LTFCs. Our studies provide an important clue to understand the catalytic mechanism of platinum copper alloy catalysts in the LTFCs.
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