| Summary: | 碩士 === 國立中正大學 === 化學所 === 97 === In this study, B3LYP with LANL2DZ and 6-31G* basis set are used to calculate adsorption energies of OOH, OH and O on PtxPd15-x alloy clusters. The result shows the pure Pt and Pd cluster calculation of adsorption energies of OOH, OH and O is similar to the earlier slab model calculation. In order to study the tendency of adsorption energy on the different alloy configurations, the structure of alloy cluster is classified to centered, surrounding and underlayer parts. It can be found that the adsorption energy of OOH is stronger if the centered and underlayer parts are Pt atoms than that are Pd atoms, but it is weaker if the surrounding part is Pt atoms than that is Pd. Some tendency is also found for OH adsorption. However, for the case of adsorption of O, the adsorption
energies are stronger if the composition of clusters is Pd atoms than that is Pt atoms. In addition, the relation between the d band center of metal and the adsorption energies of OOH, OH and O is also considered in this study. The results show a good linear correlation
between the d band center of metal and the adsorption energy can only be found in the case of oxygen adsorption.
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