Design and Development of semiconductor-supported catalyst for save and recycle of rare elements for catalysis

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The Pd catalyst on sulfur-covered GaAs (001) surface reported to work as catalyst for the Heck reaction and Suzuki-Miyaura coupling reaction is calculated using the first principles calculation to clarify the atomic structure and the electronic states. The calculated results agrees well with experiments. The role of sulfur is to make the binding between Pd and substrate stronger and to make the valence of Pd to be zero. The similar calculation is done for the Pd catalyst on sulfur-covered Au substrate observed by the group of Hokkaido University to be the catalyst for the Heck reaction and Suzuki-Miyaura coupling reaction. The role of sulfur is to make the binding between Pd and substrate stronger and to make the valence of Pd to be zero. In the research of JST-Ikusei independent from this project, we perform the similar calculation for the Pd catalyst on sulfur-covered GaN (0001) substrate and we found the similar result on it. Therefore, the Pd catalyst on sulfur-covered substrates shows similar behavior. The research on this subject should be continued.