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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study of the Adsorption of Bisulfate on Small Gold Clusters
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Theoretical Study of the Adsorption of Bisulfate on Small Gold Clusters

机译：小分子团簇上硫酸氢盐吸附的理论研究

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摘要

The results of density functional theory energy calculations of bisulfate adsorbed to gold atom clusters are presented and discussed. The gold atom clusters are used to model a gold(111) surface. These calculations involve the Becke three-parameter functional to approximate the exchange energy and the Lee, Yang, and Parr approximation to include the electronic correlation contribution. The structure and stability of the bisulfate ion at different adsorption sites on the gold surface are examined. The bisulfate in its tripod orientation is found to be the most stable configuration due to the direct interaction of each oxygen of the tripod with a gold atom of the surface. The binding of the bisulfate is predominantly electrostatic and is strongly dependent on the local charge of the gold up to second-nearest neighbors from the adsorption site. Additionally, the bisulfate prefers the face-centered cubic 3-fold hollow adsorption site directly above a hollow in the second layer and a gold atom in the third layer.
机译：提出并讨论了硫酸氢根吸附在金原子团簇上的密度泛函理论能量计算结果。金原子簇用于模拟金（111）表面。这些计算包括Becke三参数函数以近似交换能量，Lee，Yang和Parr近似包括电子相关贡献。考察了硫酸氢根离子在金表面不同吸附部位的结构和稳定性。由于三脚架上的每个氧与表面的金原子直接相互作用，发现三脚架方向上的硫酸氢盐是最稳定的构型。硫酸氢盐的结合主要是静电的，并且强烈依赖于金的局部电荷，直到从吸附位点到第二近邻为止。另外，硫酸氢盐优选在第二层的中空上方和第三层的金原子正上方的面心立方3倍中空吸附位点。

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