| Abstract
| - The adsorption and hydrogenation of carbon tetrachloride (CCl4) on a Pt (111) surface have been investigatedusing density functional theory (DFT). We have performed calculations on the adsorption energies and structuresof CCl4 on four different adsorption sites of a Pt (111) surface using the full adsorbate geometry optimizationmethod. The results show that the adsorption energy of all of the potential sites is less than −17 kcal/mol,which indicates that CCl4 is physisorbed on a Pt (111) surface through van der Waals interactions. Thedissociation and hydrogenation pathways were investigated by a transition state search. For the Pt15, Pt19, andPt25 cluster surfaces, the activation energies of dissociation obtained in this work are 15.69, 16.94, and 16.77kcal/mol, respectively. The hydrogenation of CCl3· was studied at the on-top site of the Pt15 cluster, and thecalculated activation energy is 5.06 kcal/mol. The small activation energies indicate that the Pt (111) surfacehas high catalytic activity for the CCl4 hydrogenation reaction. In addition, the Hirshfeld population analysisreveals that the charge transfer from the Pt (111) surface to the adsorbates occurs in both the dissociation andhydrogenation pathways.
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