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Quantum-Chemical Study of Adsorption of Tl + Ions on Au(111)
Russian Journal of Electrochemistry ( IF 1.2 ) Pub Date : 2019-11-15 , DOI: 10.1134/s102319351909012x
N. A. Rogozhnikov

Abstract

A density-functional study of the interaction of Tl+ ions with the gold surface is carried out based on the cluster model of the metal surface. The geometry and energy characteristics are assessed. Ion Tl+ exists on the surface in its ad-ionic form. The electronic state of the Au–\({\text{Tl}}_{{{\text{ads}}}}^{ + }\) system is analyzed. The involvement of the adsorbed thallium ion and the neighboring gold atoms in the formation of molecular orbitals of this system is assessed. Their formation is preferentially contributed by s-orbitals of thallium and d-orbitals of gold. It is found that in alkaline media, Tl+ ions coadsorb with OH ions to form TlOH on the surface. The possible geometrical configuration of their associate with OH ions is determined for the low and high surface coverages by OH ions.



中文翻译:

Tl +离子在Au(111)上的吸附的量子化学研究

抽象的

基于金属表面的簇模型,进行了Tl +离子与金表面相互作用的密度泛函研究。评估几何形状和能量特征。离子Tl +以其阳离子形式存在于表面上。分析了Au– \({\ text {Tl}} _ {{{\ text {ads}}}} {{+} \)系统的电子状态。评估了system离子和邻近的金原子在该系统分子轨道形成中的参与。它们的形成优选地由s-轨道和金的d-轨道贡献。发现在碱性介质中,Tl +离子与OH-共吸附离子在表面上形成TlOH。它们与OH关联的可能的几何构型-离子被确定为被OH低和高表面覆盖率-离子。

更新日期:2019-11-15
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