DFT study for the heterojunction effect in the precious metal clusters
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...
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| Published in | International journal of quantum chemistry Vol. 108; no. 15; pp. 2888 - 2895 |
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| Main Authors | , , , , , |
| Format | Journal Article |
| Language | English |
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2008
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| Abstract | 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 |
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| AbstractList | Abstract
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 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 |
| Author | Kitagawa, Yasutaka Kinoshita, Masahiro Yamaguchi, Kizashi Kawakami, Takashi Okumura, Mitsutaka Yabushita, Hirotaka |
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| Cites_doi | 10.1002/qua.20804 10.1016/S0370-1573(98)00010-6 10.1021/ja0483589 10.1002/anie.200701622 10.1016/0009-2614(89)87234-3 10.1016/0009-2614(79)87242-5 10.1016/0009-2614(75)85320-6 10.1006/jcat.1993.1322 10.1126/science.281.5383.1647 10.1103/PhysRevA.38.3098 10.1063/1.462209 10.1007/BF03215291 10.1142/S0219581X05003929 10.1006/jcat.2001.3307 10.1063/1.2196410 10.1016/S0009-2614(01)00957-5 10.1063/1.1508370 10.1021/j100172a061 10.1016/S0065-3276(00)38004-2 10.1126/science.277.5326.653 10.1021/bi00042a023 10.1023/A:1019020614336 10.1295/polymj.31.1127 10.1103/PhysRevB.37.785 10.1246/cl.2000.396 10.1016/j.apcata.2005.02.042 10.1021/ja052161e 10.1016/0009-2614(75)80169-2 10.1039/ft9938902537 10.1063/1.464913 |
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| Title | DFT study for the heterojunction effect in the precious metal clusters |
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