小型银铜团簇对 C2H4 吸附的第一性原理研究

IF 3.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Today Communications Pub Date : 2024-08-31 DOI:10.1016/j.mtcomm.2024.110279

Weiyin Li, Ruiyong Shang, Hao Feng

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引用次数: 0

摘要

基于广义梯度近似密度泛函理论，系统研究了 CH 分子在 7 原子银铜团簇表面的吸附行为。CH在银簇上的顶点吸附为物理吸附，在其他簇上的顶点吸附为化学吸附。CH在Ag和Cu团簇上的桥位吸附是物理吸附，而CH在其他团簇上的化学吸附经历了从桥位吸附到Cu原子上的顶位吸附的转变。特别是当 CH 吸附在 AgCu 和 AgCu 团簇的桥位上时，它们的原始结构发生了明显的变形。在 AgCu 簇的桥位上吸附 CH 比在顶位上吸附 CH 更稳定，而在其余簇的顶位上吸附 CH 比在桥位上吸附 CH 更稳定。总体而言，在所有研究的团簇中，AgCu 团簇对 CH 的吸附构型最为稳定。

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First-principles study of the C2H4 adsorption on the small Ag-Cu clusters

The adsorption behaviors of the CH molecule on the surface of the 7-atom Ag-Cu clusters are systematically investigated based on generalized gradient approximate density functional theory. The top site adsorption of CH on the Ag cluster is physical adsorption, and the top site adsorption on the other clusters is chemical adsorption. The bridge site adsorption of CH on Ag and Cu clusters is physical adsorption, while the chemical adsorption of CH on the other clusters undergoes the transformation from the bridge site to the top site adsorption on the Cu atoms. In particular, the original structures of AgCu and AgCu clusters deformed significantly when CH was adsorbed on their bridge sites. The adsorption of CH on the bridge site of the AgCu cluster is more stable than that on the top site, and the adsorption of CH on the top site of the remainder clusters is more stable than that on the bridge site. Overall, the AgCu cluster is the most stable for CH adsorption configuration among all the studied clusters.

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来源期刊

Materials Today Communications Materials Science-General Materials Science

CiteScore

5.20

自引率

5.30%

发文量

1783

审稿时长

51 days

期刊介绍： Materials Today Communications is a primary research journal covering all areas of materials science. The journal offers the materials community an innovative, efficient and flexible route for the publication of original research which has not found the right home on first submission.