Activation of oxygen on palladium nanocluster
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A simulation of oxygen adsorption on a palladium nanocluster has been performed using density functional theory. It has been demonstrated that the formation of Pd8O2 complexes occurs according to the dissociation mechanism. The most probable centers of oxygen activation are atoms of metal with excess Pdδ− electron density. The possibility of identifying the oxygen coordination type on a Pd8 cluster using the IR spectra is discussed.
KeywordsPalladium Atom Density Functional Study Dissocia Tion Palladium Cluster Palladium Surface
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- 1.M. Králik, B. Corain, and M. Zecca, “Catalysis by Metal Nanoparticles Supported on Functionalized Polymers,” Chem. Pap. 54(6b), 254–264 (2000).Google Scholar
- 4.T. N. Rostovshchikova, V. V. Smirnov, V. M. Kozhevin, D. A. Yavsin, and S. A. Gurevich, “Intercluster Interactions in Catalysis by Metal Nanoparticles,” Ross. Nanotekhnol. 2(1–2), 47–60 (2007).Google Scholar
- 8.Y. Fan, Z. An, X. Pan, X. Liu, and X. Bao, “Quinone Tailored Selective Oxidation of Methane over Palladium Catalyst with Molecular Oxygen as an Oxidant,” Chem. Commun. (Cambridge), No. 48, 7488–7490 (2009).Google Scholar
- 9.C. Y. Ma, B. J. Dou, J. J. Li, J. Cheng, Q. Hu, Z. P. Hao, S. Z. Qiao, “Catalytic Oxidation of Benzyl Alcohol on Au or Au-Pd Nanoparticles Confined in Mesoporous Silica,” Appl. Catal., B 92(1–2), 202–208 (2009).Google Scholar
- 13.G. C. Bond, C. Louis, and D. T. Thompson, Catalysis by Gold (Imperial College Press, London, 2007), Vol. 6.Google Scholar
- 15.J. Demuth, “Adsorption of Oxygen on a Pd(111) Surface Studied by High Resolution Electron Energy Loss Spectroscopy,” Surf. Sci. 173(2–3), 395–410 (1986).Google Scholar
- 21.B. Kalita and R. Deka, “Density Functional Studies on Structure and Reactivity of Pdn Clusters for n = 1–13,” Bull. Catal. Soc. India 5(3), 110–120 (2006).Google Scholar
- 33.I. V. Kochikov, G. M. Kuramshina, Yu. A. Pentin, and A. G. Yagola, Inverse Problems of Vibrational Spectroscopy (Moscow State University, Moscow, 1993; VSP, Zeist, The Netherlands, 1999).Google Scholar