Electronic Properties and CO<sub>2</sub>-Selective Adsorption of (NiB)<sub>n</sub> (<i>n</i> = 1~10) Clusters: A Density Functional Theory Study

Electronic Properties and CO<sub>2</sub>-Selective Adsorption of (NiB)<sub>n</sub> (<i>n</i> = 1~10) Clusters: A Density Functional Theory Study

In this study, we investigated the electronic properties and selective adsorption for CO<sub>2</sub> of nickel boride clusters (NiB)<sub>n</sub>, (n = 1~10) using the first principles method. We optimized the structures of the clusters and analyzed their stability based on bi...

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Bibliographic Details
Main Authors: Meiling Hou, Xing Zhou, Chao Fu, Tingting Nie, Yu Meng
Format: Article
Language:English
Published: MDPI AG 2023-07-01
Series:Molecules
Subjects:
(NiB)<sub>n</sub> clusters
electronic structure
DFT
CO<sub>2</sub> adsorption
Online Access:https://www.mdpi.com/1420-3049/28/14/5386

Internet

https://www.mdpi.com/1420-3049/28/14/5386

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