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

用第一性原理方法计算了被报道作为Heck反应和Suzuki-Miyaura偶联反应催化剂的硫覆盖的GaAs(001)表面的Pd催化剂的原子结构和电子态。计算结果与实验结果吻合较好。硫的作用是使Pd与底物之间的结合更强，使Pd的价态为零。对北海道大学研究组观察到的用于Heck反应和Suzuki-Miyaura偶联反应的Pd催化剂在含硫Au衬底上进行了类似的计算。硫的作用是使Pd与底物之间的结合更强，使Pd的价态为零。在独立于本项目的JST-Ikusei的研究中，我们对硫覆盖的GaN(0001)衬底上的Pd催化剂进行了相似的计算，得到了相似的结果。因此，在硫磺覆盖的衬底上，Pd催化剂表现出类似的行为。这一课题的研究应该继续下去。

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.