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- W987402023 abstract "采用密度泛函理论（DFT）中广义梯度近似（GGA）方法，对Pl原子与γ-Al2O3（001）面的相互作用及迁移性能进行了研究．分析了各种可能吸附位及吸附构型的松弛和变形现象，吸附能和迁移能垒的计算结果表明：Pt团簇能够稳定吸附在该表面．Pt原子在表面O位的吸附能明显较高，这主要是由Pt向基底O原子转移了电子所致．电荷布居分析表明，Pt原子显电正性，Pt和Al原子之间存在排斥作用，导致与Al原子产生较弱相互作用．计算的平均吸附能大小依赖于Pt团簇的大小和形状，总体趋势是随着Pt原子数增多，吸附能降低．Pt原子在γ-Al2O3（001）表面迁移过程所需克服的迁移能垒最高值为0．51eV．随着吸附的Pt原子数增多，更倾向于形成Pt团簇．因此，Pt原子在γ-Al2O3（001）表面的吸附演变不可能形成光滑、均匀平铺的吸附构型，而在一定条件下容易出现团聚．" @default.
- W987402023 created "2016-06-24" @default.
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- W987402023 date "2011-07-19" @default.
- W987402023 modified "2023-09-24" @default.
- W987402023 title "Pt原子在γ-Al2O3(001)表面的吸附及迁移" @default.
- W987402023 hasPublicationYear "2011" @default.
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