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DFT study for the heterojunction effect in the precious metal clusters
Author(s) -
Okumura Mitsutaka,
Kinoshita Masahiro,
Yabushita Hirotaka,
Kitagawa Yasutaka,
Kawakami Takashi,
Yamaguchi Kizashi
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21841
Subject(s) - bimetallic strip , heterojunction , catalysis , density functional theory , cluster (spacecraft) , metal , nanoparticle , precious metal , materials science , chemical physics , nanotechnology , noble metal , chemistry , chemical engineering , computational chemistry , optoelectronics , organic chemistry , computer science , engineering , metallurgy , programming language
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