First-Principles Study of Stability and N<sub>2</sub> Activation on the Octahedron RuRh Clusters

First-Principles Study of Stability and N<sub>2</sub> Activation on the Octahedron RuRh Clusters

The geometric and electronic structures of different octahedron RuRh clusters are studied using density functional theory calculations. The binding energy, electronic structure, and energy gap of the clusters have been obtained to determine the possible stable structures. The results show that the R...

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Bibliographic Details
Main Authors: Nan Zhang, Lixia Ma, Luo Huang, Houyu Zhu, Ruibin Jiang
Format: Article
Language:English
Published: MDPI AG 2022-08-01
Series:Catalysts
Subjects:
ruthenium clusters
density functional theory
activation energy
electronic structures
Online Access:https://www.mdpi.com/2073-4344/12/8/881

Internet

https://www.mdpi.com/2073-4344/12/8/881

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