First principle study of enhanced CO adsorption on divacancy graphene-supported TM7 (TM = Fe, Co, Ni, Cu, Ag, and Au) clusters

被引：2

作者：

Zhang, Ruoqi ^{[1
]}

Gao, Delu ^{[1
]}

Li, Yixuan ^{[1
]}

Wang, Dunyou ^{[1
]}

机构：

[1] Shandong Normal Univ, Coll Phys & Elect, Jinan 250014, Shandong, Peoples R China

来源：

CHEMICAL PHYSICS | 2024年 / 576卷

基金：

中国国家自然科学基金;

关键词：

CO adsorption; Transition metal cluster; Defective graphene support; Density functional theory; Orbital coupling; TOTAL-ENERGY CALCULATIONS; CARBON-MONOXIDE; STABILITY; SURFACE; METALS;

D O I：

10.1016/j.chemphys.2023.112089

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The adsorption of CO on transition metal clusters TM7 (TM = Fe, Co, Ni, Cu, Ag, and Au) and their corresponding divacancy graphene-supported clusters has been investigated using plane-wave density functional theory with van der Waals D3 correction. The results reveal that all divacancy graphene-supported TM7 clusters show a stronger adsorption capacity for CO compared to the pure TM7 clusters. Orbital-resolved bonding interactions indicate, while the d-p orbital coupling between the substrate and CO dominates the magnitude of the absolute adsorption energy, the enhanced s-p orbital coupling between the substrate and CO determines the increase in the adsorption energy of CO on the divacancy graphene-supported TM7 clusters. On the other hand, the enhanced CO chemisorption energies on the divacancy graphene-supported TM7 clusters are caused by the induced elec-trostatic interaction between the positively charged TM7 on divacancy graphene and CO.

引用

页数：7

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