Adsorption Characteristics of Gas Molecules Adsorbed on Graphene Doped with Mn: A First Principle Study

Adsorption Characteristics of Gas Molecules Adsorbed on Graphene Doped with Mn: A First Principle Study

Herein, the adsorption characteristics of graphene substrates modified through a combined single manganese atom with a vacancy or four nitrogen to CH<sub>2</sub>O, H<sub>2</sub>S and HCN, are thoroughly investigated via the density functional theory (DFT) method. The adsorpti...

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Bibliographic Details
Main Authors: Tingyue Xie, Ping Wang, Cuifeng Tian, Guozheng Zhao, Jianfeng Jia, Chaozheng He, Chenxu Zhao, Haishun Wu
Format: Article
Language:English
Published: MDPI AG 2022-04-01
Series:Molecules
Subjects:
density functional theory (DFT)
electronic structure
charge transfer
-pCOHP
Fermi softness
Online Access:https://www.mdpi.com/1420-3049/27/7/2315

Internet

https://www.mdpi.com/1420-3049/27/7/2315

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