A comparative study on the twinning boundaries of five-fold twinned copper and gold nanorods
A comparative study on the twinning boundaries of five-fold twinned copper and gold nanorods
复制标题
五重孪生铜和金纳米棒孪生边界的比较研究
DOI：
10.1016/j.apsusc.2020.148764
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发表时间：
2021-03
影响因子：
6.7
通讯作者：
Gong Xue-Qing
中科院分区：
文献类型：
--
作者：
Nie Ting;Wang Dong;Gong Xue-Qing
五重孪晶铜和金纳米棒是多相催化的重要材料。然而，人们对孪晶界面结构及其催化活性的认识还很有限。在这项工作中，我们进行了大规模的结构搜索的力场势和进化算法的基础上，和精确的量子计算的电子结构和化学吸附能的第一性原理密度泛函理论。通过计算金属键长和有序度的标准差，确定了五重孪晶铜和金纳米棒的最佳孪晶结构，并分析了它们的几何差异。研究发现，Au的孪生边界通常具有更规则的结构，但在某些局部区域可能涉及明显的点或线缺陷，而Cu则表现出松散的结构，孪生区域中的缺陷较少。进一步的表面吸附计算使用探针分子的苯和CO2，我们表现出不同程度的化学吸附增强在不同的网站或旁边的孪生边界。结合计算的吸附物和金属之间或不同孪晶区域之间的电荷转移，我们的研究结果可以为孪晶纳米材料的结构和化学吸附特性提供一些有用的见解。
Five-fold twinned copper and gold nanorods are important materials in heterogeneous catalysis. However, knowledges on the twinning boundary structures and their catalytic activities are quite limited. In this work, we conducted large-scale structure searching on the basis of forcefield potential and evolutionary algorithm, and precise quantum calculations on electronic structures and chemisorption energies using first-principles density functional theory. We determined the optimal twinning structures of the five-fold twinned copper and gold nanorods and analyzed their geometric differences via computing the standard deviation of metal bond lengths and the degrees of order. It was found that Au twinning boundary has a generally more regular structure but could involve noticeable point or line defects in some local areas, whereas Cu shows an incompact structure with fewer defects in the twinning region. Further by surface adsorption calculations using probe molecules of benzene and CO2, we show different degrees of chemisorption enhancement at various sites in or beside the twinning boundaries. Together with calculated charge transfer between adsorbates and metals or among different twinning regions, our results may provide some useful insights into the structural and chemisorption characteristics of twinned nanomaterials.
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影响因子：
3.7
作者：
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通讯作者：
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影响因子：
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作者：
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影响因子：
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作者：
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通讯作者：
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影响因子：
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作者：
Shengrong Ye;A. Rathmell;I. Stewart;Y. Ha;Adria R. Wilson;Zuofeng Chen;B. Wiley
通讯作者：
Shengrong Ye;A. Rathmell;I. Stewart;Y. Ha;Adria R. Wilson;Zuofeng Chen;B. Wiley
DOI：
10.5860/choice.48-3882
发表时间：
2016
期刊：
--
影响因子：
--
作者：
Sandra Maurer
通讯作者：
Sandra Maurer