Atomic configurations of Pd atoms in PdAu(111) bimetallic surfaces investigated using the first-principles pseudopotential plane wave approach

Dingwang Yuan; Xingao Gong; Ruqian Wu

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Atomic configurations of Pd atoms in PdAu(111) bimetallic surfaces investigated using the first-principles pseudopotential plane wave approach

机译：使用第一性原理pseudo势平面波方法研究PdAu（111）双金属表面中Pd原子的原子构型

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Atomic configurations of two or three Pd substituents on the Au(111) surface are investigated using the first-principles pseudopotential plane wave approach. Pd atoms are found to form second neighborhoods on PdAu(111). The Pd-d band becomes narrow and well below the Fermi level, very different from those in a Pd film or bulk Pd. Yet the surface Pd atoms are still active and serve as independent attractive centers towards adsorbates. The special ensembles are important for catalysis applications because of their ability to confine reactants in a small region.

机译：使用第一性原理pseudo势平面波方法研究了Au（111）表面上两个或三个Pd取代基的原子构型。发现Pd原子在PdAu（111）上形成第二邻域。 Pd-d谱带变窄并远低于费米能级，这与Pd膜或块状Pd中的谱带非常不同。然而，表面的Pd原子仍然是有活性的，并作为吸附物的独立吸引中心。特殊的集成体对于催化应用非常重要，因为它们能够将反应物限制在一个很小的区域。

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《Physical review. B, Condensed Matter And Materials Physics》 |2007年第8期|p.085428.1-085428.5|共5页
作者
Dingwang Yuan; Xingao Gong; Ruqian Wu;
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作者单位

Department of Physics and Astronomy, University of California, Irvine, California 92697-4575, USA;

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正文语种 eng
中图分类固体物理学;
关键词
composition; segregation; defects and impurities; ab initio calculations of adsorbate structure and reactions; density functional theory; local density approximation; gradient and other corrections; other metals and alloys;

机译：组成;偏析;缺陷和杂质;吸附物结构和反应的从头算;密度泛函理论;局部密度近似;梯度和其他校正;其他金属和合金;

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1. Atomic configurations of Pd atoms in PdAu(111) and PdAu(100) surface alloys: Ab initio density functional calculations [J] . Gotsis HJ, Rivalta I, Sicilia E, Chemical Physics Letters . 2009,第4a6期

机译：PdAu（111）和PdAu（100）表面合金中Pd原子的原子构型：从头算密度函数计算
2. Atomic configurations of Pd atoms in PdAu(111) and PdAu(100) surface alloys: Ab initio density functional calculations [J] . Gotsis HJ, Rivalta I, Sicilia E, Chemical Physics Letters . 2009,第4a6期

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3. Interaction of CO with PdAu(111) and PdAu(100) bimetallic surfaces: A theoretical cluster model study [J] . Mazzone G, Rivalta I, Russo N, The journal of physical chemistry, C. Nanomaterials and interfaces . 2008,第15期

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Atomic configurations of Pd atoms in PdAu(111) bimetallic surfaces investigated using the first-principles pseudopotential plane wave approach

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