Density Functional Study of Trimetallic Au x Pd y Pt z (x + y + z = 7) Clusters and Their Interactions with the O 2 Molecule

Density functional theory calculations were performed to investigate the structural and energetic properties of trimetallic Au Pd Pt clusters with x + y + z = 7. The possible stable geometrical configurations with their electronic states are determined. We analyze the chemical order, binding energie...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2017-07, Vol.121 (27), p.5226-5236
Main Authors: Zhao, Shuang, Zhao, Bo, Tian, XinZhe, Ren, YunLai, Yao, KaiSheng, Wang, JianJi, Liu, JunNa, Ren, YunLi
Format: Article
Language:English
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Summary:Density functional theory calculations were performed to investigate the structural and energetic properties of trimetallic Au Pd Pt clusters with x + y + z = 7. The possible stable geometrical configurations with their electronic states are determined. We analyze the chemical order, binding energies, vertical ionization potential, electron affinity, and HOMO-LUMO gaps as a function of the whole concentration range. The affinity of Au Pd Pt clusters toward one O molecule is also evaluated in terms of the changes in geometry, adsorption energy, and charge transfer.
ISSN:1089-5639
1520-5215
DOI:10.1021/acs.jpca.7b04411