Unusual Stability and Activity of DI-Pd19 Clusters for O2 Dissociation

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• 作者：Zongxian Yang ; Yanxing Zhang ; Zhaoming Fu ; Ruqian Wu
• 刊名：The Journal of Physical Chemistry C
• 出版年：2012
• 出版时间：September 13, 2012
• 年：2012
• 卷：116
• 期：36
• 页码：19586-19589
• 全文大小：300K
• 年卷期：v.116,no.36(September 13, 2012)
• ISSN：1932-7455

文摘

Density functional calculations and ab initio molecular dynamics simulations are performed to investigate adsorption and dissociation of O₂ molecules on the DI (double icosahedron) Pd19 nanocluster. Exceptionally high activity is found for oxygen bond cleavage over its waist region, with an energy barrier of only 0.06 eV and a reaction time of 0.5 ps. This stems from the availability of valley-like Pd₄ ensembles and the large weights of LUMO and HOMO. Moreover, this cluster is highly stable in reaction conditions up to 500 K, so it can be a good candidate for the development of excellent nanocatalysts.