Structural and catalytic properties of the Au25−xAgx(SCH3)18 (x = 6, 7, 8) nanocluster†,Physical Chemistry Chemical Physics

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Structural and catalytic properties of the Au25−xAgx(SCH3)18 (x = 6, 7, 8) nanocluster†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-05-09 00:00:00 , DOI: 10.1039/c7cp07295c
Gihan Panapitiya _{1,

2,

3,

4} , Hong Wang _{1,

2,

3,

4} , Yuxiang Chen _{4,

5,

6,

7} , Ejaz Hussain _{4,

5,

6,

7} , Rongchao Jin _{4,

5,

6,

7} , James P. Lewis _{1,

2,

3,

4}

Affiliation

In this study, we explore the structural, electronic and catalytic properties of bimetallic nanoparticles of the form Au_25−xAg_x(SR)₁₈ (for x = 6, 7, 8). Due to the combinatorial enormity of the number of different alloyed structures, we choose 500 random configurations corresponding to each alloying level and energetically optimize their structures. Here we report the properties of the lowest energy structures and determine the most favorable Ag alloying sites for these systems. We also show that nanoalloys with one Ag at the center and the rest in the outer shell of the Au₁₃ kernel are less energetically favorable than the ones with all the Ag atoms occupying the surface of the Au₁₃ kernel. We further present experimental results showing that catalytic oxidation of CO is adversely affected due to Ag alloying. We provide qualitative and quantitative evidence to explain this reduction of the catalytic activity using Fukui functions and average adsorption energies respectively.

中文翻译：

Au _{25− x} Ag _x（SCH ₃）₁₈（x = 6，7，8）纳米簇的结构和催化性能†

在这项研究中，我们探索了Au _{25− x} Ag _x（SR）_18形式（对于x = 6、7、8 ）的双金属纳米颗粒的结构，电子和催化性能。由于不同合金结构数量的组合庞大，我们选择了500种与每个合金化水平相对应的随机配置，并大力优化了它们的结构。在这里，我们报告了最低能量结构的特性，并确定了这些系统最有利的Ag合金化位点。我们还显示，与中心所有Ag原子都占据Au表面的纳米合金相比，中心具有一个Ag而其余原子位于Au ₁₃核的外壳中的纳米合金在能量上不利。₁₃内核。我们进一步提出了实验结果，表明由于Ag合金化，CO的催化氧化受到不利影响。我们提供定性和定量的证据来解释分别使用Fukui函数和平均吸附能来降低催化活性。

更新日期：2018-05-09

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