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
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.21841

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. Moreover, the core/shell‐type bimetallic nanoparticles also show the high‐catalytic activities for several catalytic reactions. In these systems, the electronic states of the surfaces in the clusters are modified by the heterojunction between the two different compositions. Therefore, we investigate the heterojunction effect in these model catalysts, such as precious metal core/shell clusters and Pd supported on single‐wall carbon nanotube model cluster, using hybrid density functional theory. From the calculation results, we find that the charge transfer interactions and the variation of the ground spin states in the metal clusters are the characteristics induced by the heterojunction in these model systems. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008