DFT study for the heterojunction effect in the precious metal clusters

• Published in: International journal of quantum chemistry Vol. 108; no. 15; pp. 2888 - 2895
• Main Authors: Okumura, Mitsutaka, Kinoshita, Masahiro, Yabushita, Hirotaka, Kitagawa, Yasutaka, Kawakami, Takashi, Yamaguchi, Kizashi
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 2008
• Subjects: charge transfer interaction; density functional theory; heterojunction effect; precious metal cluster; spin polarization

In the case of the precious metal catalysts, the precious metal nanoparticles deposited on the several supports exhibit extremely high‐catalytic activity for many catalytic reactions. The boundary region between the nanoparticles and the support is one of the active sites in these catalysts. Moreove...