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The surface reactions of arsenic, selenium, and mercury on clean and S precoated Pd(111) surfaces were studied with periodic slab models based on density functional theory. The results showed that AsH3, AsH2, and AsH prefer to adsorb on the Pd surface with an up orientation, while H2Se and SeH favor a parallel orientation. Both the AsH3 and H2Se molecules were easily dissociated into their respective...
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