title: Influence of a ZrO2Support and Its Surface Structures on the Stability and Nucleation of Ptn(n = 1-5) Clusters: A Density Functional Theory Study.
abstract: Density functional theory calculations together with periodic slab models are applied to investigate the influence of a ZrO2support and its surface structures on the stability and nucleation of Ptn(n = 1-5) clusters. The three surfaces of ZrO2include 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 Ptnclusters on the three surfaces and the isolated Ptnclusters 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, Ptnclusters can have a better stability and dispersion due to the effect of the support.
authors.affiliation: Key Laboratory of Plant Resources and Chemistry in Arid Regions, Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences , Urumqi 830011, China.
authors.forename: Yanxin
authors.initials: Y
authors.lastname: Wang
authors.affiliation: Key Laboratory of Plant Resources and Chemistry in Arid Regions, Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences , Urumqi 830011, China.
authors.forename: Hongwei
authors.identifier: 0000-0002-3451-0485
authors.initials: H
authors.lastname: Gao