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The microscopic adsorption properties of molecules including SO 2 on ultrafine precious metal particles such as Pd and Pt were investigated using density functional quantum chemical calculations. The precious metal particles which are used as the activation sites in a three-way catalyst (TWC) were modeled by Pd 3 and Pt 3 clusters. The adsorption energies (E ad ...
The structural characters and the electronic features of Pd 3 cluster on the MgO(100) surface cluster were investigated by performing density functional calculations. The geometric features of the cluster shape of the Pd 3 cluster depended on the kinds of neighboring atoms interacting with the Pd atoms. The metal-support interatomic distance was compared with experimental results and...
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