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在Au₁₀^-和Au₉Zn^-平面集群上吸附多个NO分子. 一个比较的DFT研究

Eva M Fernández¹, Luis C Balbás²

¹Departamento de Física Fundamental, Universidad Nacional de Educación a Distancia, Madrid, Spain. emfernandez@fisfun.uned.es.

Physical chemistry chemical physics : PCCP

|June 21, 2023

概括

用对黄金集群的兴奋剂改变了氧化 (NO) 分子的结合方式. 与纯黄金集群不同,添加集群可以形成NO二次体,影响其催化性能.

科学领域:

计算化学是一种计算化学.
材料科学是一种材料科学.
表面科学是一门科学.

背景情况:

过渡金属兴奋剂显著改变了原子集群的催化特性.
阳离子黄金集群是有前途的催化剂,但它们与多个吸附物分子的行为需要进一步研究.

研究的目的:

为了研究用单个原子对一个黄金集群的兴奋剂对多个氧化 (NO) 分子吸附的影响.
为了比较纯Au10-和合Au9Zn-集群与被吸附的NO的吸附行为和电子特性.

主要方法:

密度函数理论 (DFT) 的计算被用于模拟多达六个NO分子的吸附.
计算包括对吸附能量的分析,旋转倍数,键长,电荷转移,振动频率和预测状态密度 (PDOS).

主要成果:

纯Au10-集群可以吸附多达6个NO分子,而不会形成 (NO) 2二极体.
然而,当六个NO分子被吸附时,合的Au9Zn-集群形成了一个cis-(NO) 2二元体.
在纯集群和杂集群之间观察到吸附能量,电子结构和振动频率的显著差异.

结论:

在Au10-中使用单个原子的化剂显著改变了NO分子的吸附行为,使得二聚体形成.
这项研究提供了可测试的预测,用于实验验证杂黄金与纯黄金的独特吸附特性.

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