A density functional study on the reactivity enhancement induced by gold in IrAu nanoalloys

Cappellari Paula S.; Soldano German J.; Mariscal Marcelo M.

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A density functional study on the reactivity enhancement induced by gold in IrAu nanoalloys

机译：IRAU纳瓦利金币诱导反应性增强的密度功能研究

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IrAu nanoalloys have been proven to have remarkable reactivity for several reactions. In this work, mixed IrAu nanoalloys of 8, 27, 48 and 64 total atoms were studied in different atomic compositions (IrmAun) using Density Functional Theory (DFT). A notable segregation tendency is observed, where Ir atoms are located in the inner part and Au atoms in the outermost region of the nanostructure. We found that IrAu nanoalloys present a distinctive synergistic effect with respect to reactivity. In addition, the projected density of electronic states (PDOS) energies were analyzed by examining the d-band shift to estimate the reactivity of various IrAu nanoalloys. Furthermore, the adsorption energies for the CO molecule in the domains of the Ir-Au interface were evaluated. In this sense, the addition of Au atoms to Ir clusters increases the reactivity of Ir by generating unoccupied orbitals near the Fermi level as indicated by the PDOS study.

机译：伊劳纳泊合金已被证明对几种反应具有显着的反应性。在这项工作中，使用密度泛函理论（DFT）在不同原子组合物（Irmaun）中研究了8,27,48和64个总原子的混合IRAU Nanooloys。观察到显着的分离倾向，其中IR原子位于纳米结构的最外部区域中的内部和Au原子中。我们发现Irau Nanooloys对反应性具有独特的协同效果。此外，通过检查D波段转变来分析电子状态（PDOS）能量的预计密度，以估计各种IRAU纳米铝合金的反应性。此外，评估了IR-AU界面结构域中的CO分子的吸附能量。从这个意义上讲，通过在PDOS研究所示，通过在费米水平附近产生未占用的轨道来增加IR的Au原子增加了IR的反应性。

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《RSC Advances》 |2018年第19期|共7页
作者
Cappellari Paula S.; Soldano German J.; Mariscal Marcelo M.;
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Univ Nacl Cordoba Dept Qum Teor &

Computac Fac Ciencias Quim XUA5000 Cordoba Argentina;

Univ Nacl Cordoba Dept Qum Teor &

Computac Fac Ciencias Quim XUA5000 Cordoba Argentina;

Univ Nacl Cordoba Dept Qum Teor &

Computac Fac Ciencias Quim XUA5000 Cordoba Argentina;

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正文语种 eng
中图分类化学;
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1. A density functional study on the reactivity enhancement induced by gold in IrAu nanoalloys [J] . Cappellari Paula S., Soldano German J., Mariscal Marcelo M. RSC Advances . 2018,第19期

机译：IRAU纳瓦利金币诱导反应性增强的密度功能研究
2. The small metal cluster IrAu~+ mediated C–N coupling: A density functional theory study [J] . Xiufang Hou, Zhiyuan Geng, Yongcheng Wang, Computational & theoretical chemistry . 2012,第Null期

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7. A density functional study on the reactivity enhancement induced by gold in IrAu nanoalloys [O] . Paula S. Cappellari, Germán J. Soldano, Marcelo M. Mariscal 2018

机译：IRAU纳瓦利金币诱导反应性增强的密度功能研究

A density functional study on the reactivity enhancement induced by gold in IrAu nanoalloys

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