Density Functional Study of Trimetallic AuxPdyPtz (x + y + z = 7) Clusters and Their Interactions with the O2 Molecule
作者： Shuang Zhao , Bo Zhao , XinZhe Tian , YunLai Ren , KaiSheng Yao
关键词: Atomic physics 、 Charge (physics) 、 Binding energy 、 Molecule 、 Range (particle radiation) 、 Chemistry 、 Density functional theory 、 Electron affinity 、 Function (mathematics) 、 Chemical physics 、 Ionization energy
摘要: Density functional theory calculations were performed to investigate the structural and energetic properties of trimetallic AuxPdyPtz clusters with x + y z = 7. The possible stable geometrical configurations their electronic states are determined. We analyze chemical order, binding energies, vertical ionization potential, electron affinity, HOMO–LUMO gaps as a function whole concentration range. affinity toward one O2 molecule is also evaluated in terms changes geometry, adsorption energy, charge transfer.
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Alejandro Varas, F. Aguilera-Granja, José Rogan, Miguel Kiwi, Structural, electronic, and magnetic properties of Fe Co Ni (x+y+z=13) clusters: A density-functional-theory study Journal of Magnetism and Magnetic Materials. ,vol. 394, pp. 325- 334 ,(2015) , 10.1016/J.JMMM.2015.06.088
Marc B. Airola, Michael D. Morse, Rotationally resolved spectroscopy of Pt2 Journal of Chemical Physics. ,vol. 116, pp. 1313- 1317 ,(2002) , 10.1063/1.1428753
Xueli Cheng, Yanyun Zhao, Feng Li, Yongjun Liu, Catalytic mechanisms of Au11 and Au11-nPtn (n=1–2) clusters: a DFT investigation on the oxidation of CO by O2 Journal of Molecular Modeling. ,vol. 21, pp. 230- 230 ,(2015) , 10.1007/S00894-015-2780-4
Kanchan Mishra, Nagaraj Basavegowda, Yong Rok Lee, AuFeAg hybrid nanoparticles as an efficient recyclable catalyst for the synthesis of α,β- and β,β-dichloroenones Applied Catalysis A: General. ,vol. 506, pp. 180- 187 ,(2015) , 10.1016/J.APCATA.2015.09.014
A. Radillo-Díaz, Y. Coronado, L. A. Pérez, I. L. Garzón, Structural and electronic properties of PtPd and PtNi nanoalloys European Physical Journal D. ,vol. 52, pp. 127- 130 ,(2009) , 10.1140/EPJD/E2009-00053-5
A.W. Ehlers, M. Böhme, S. Dapprich, A. Gobbi, A. Höllwarth, V. Jonas, K.F. Köhler, R. Stegmann, A. Veldkamp, G. Frenking, A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu Chemical Physics Letters. ,vol. 208, pp. 111- 114 ,(1993) , 10.1016/0009-2614(93)80086-5
W Wurth, J Stöhr, P Feulner, X Pan, KR Bauchspiess, Y Baba, E Hudel, G Rocker, D Menzel, None, Bonding, structure, and magnetism of physisorbed and chemisorbed O2 on Pt(111). Physical Review Letters. ,vol. 65, pp. 2426- 2429 ,(1990) , 10.1103/PHYSREVLETT.65.2426
Xia Wu, Yanjie Dong, Theoretical studies of structures and energies of Pd, Au–Pd, and Au–Pd–Pt clusters New Journal of Chemistry. ,vol. 38, pp. 4893- 4900 ,(2014) , 10.1039/C4NJ00984C
Bokwon Yoon, Hannu Häkkinen, Uzi Landman, Interaction of O2 with Gold Clusters: Molecular and Dissociative Adsorption Journal of Physical Chemistry A. ,vol. 107, pp. 4066- 4071 ,(2003) , 10.1021/JP027596S
J. P. Foster, F. Weinhold, Natural hybrid orbitals Journal of the American Chemical Society. ,vol. 102, pp. 7211- 7218 ,(1980) , 10.1021/JA00544A007