Abstract
Density functional theory has been used to investigate the structures and properties of Pt-adsorbed carbon nanotubes and Pt-adsorbed thiolated carbon nanotubes. The S-containing ligand provides electrons to the Pt. The HOMO–LUMO gaps of the Pt-adsorbed thiolated carbon nanotubes are also reduced by the S-containing ligand, which improves the activity, stability, and conductivity of the catalyst in the fuel cell. The results can explain the experimental observation of enhance adsorption of Pt atom by S-containing ligand and indicate that thiolated carbon nanotubes would be a good candidate supporter of Pt atom for the fuel cell applications.
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