Influence of a ZrO2 Support and Its Surface Structures on the Stability and Nucleation of Ptn (n = 1–5) Clusters: A Density Functional Theory Study
2017
Wang, Yanxin | Gao, Hongwei
Density functional theory calculations together with periodic slab models are applied to investigate the influence of a ZrO₂ support and its surface structures on the stability and nucleation of Ptₙ (n = 1–5) clusters. The three surfaces of ZrO₂ include cubic ZrO₂(c-ZrO₂) (111), monoclinic ZrO₂(m-ZrO₂) (−111), and tetragonal ZrO₂(t-ZrO₂) (101) surfaces. Our results show that the stability of the Ptₙ clusters on the three surfaces and the isolated Ptₙ clusters follows the trend m-ZrO₂(−111) > t-ZrO₂(101) > c-ZrO₂(111) > isolated cluster, whereas the nucleation ability over the three surfaces follows the opposite trend: isolated cluster > c-ZrO₂(111) > t-ZrO₂(101) > m-ZrO₂(−111). Therefore, Ptₙ clusters can have a better stability and dispersion due to the effect of the support.
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