论文标题
NB植入BAO作为对金原子的支持
Nb Implanted BaO as a Support for Gold Single Atoms
论文作者
论文摘要
使用基于密度功能理论的第一原理建模,我们表明,植入过渡金属的氧化物可以作为对Au单个原子的支持,这是稳定的,它们稳定在集聚中。在我们以前的工作中,我们已经表明,在BAO中掺杂的植入过渡金属通过将多余电荷转移到接近VBM的受体水平上,在各种电荷状态下作为间隙稳定。以NB为例,我们表明单原子Au的费米级别接近BAO的VBM,因此能够接受掺杂剂的电荷。 NB和AU之间的电荷转移过程有助于Au原子在掺杂的BAO支持上强烈结合。我们还表明,这些带电的Au原子相互排斥,并希望保持原子分散,以防止簇形成。过渡金属的替代掺杂已据报道结合Au原子。但是,如果在间隙部位掺杂,它们可以结合更多的Au原子。例如,与在替代部位掺杂Nb时,可以锚定5个AU原子,而在BAO间隙中存在的每个NB掺杂剂可以锚定。这项工作为完全稳定过渡金属掺杂氧化物上的贵金属单子原子的新技术铺平了道路。
Using first-principles modelling based on density functional theory we show that oxides implanted with transition metal can act as support for Au single atoms, which are stable against agglomeration. In our previous work we have shown that implanted transition metal, doped in BaO is stable as interstitial in various charge states by transferring the excess charge to an acceptor level close to VBM. Taking Nb as an example we show that single atom Au has its Fermi level close to the VBM of BaO and hence is able to accept charge from the dopant. This charge transfer process between Nb and Au helps Au atoms bind strongly on the doped BaO support. We also show that these charged Au atoms repel each other and prefer to remain atomically dispersed preventing cluster formation. Substitutional doping of transition metals have earlier been reported to bind Au atoms. However, if doped at interstitial sites, they can bind more Au atoms; for example, 5 Au atoms can be anchored per Nb dopant present in BaO interstitial, compared to 3 Au atoms when Nb is doped at substitutional site. This work paves the way for an altogether new technique of stabilizing noble metal single atoms on transition metal doped oxides.