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...
Main Authors: | , , , , , , , |
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Format: | Article |
Language: | English |
Published: |
MDPI AG
2022-04-01
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Series: | Molecules |
Subjects: | |
Online Access: | https://www.mdpi.com/1420-3049/27/7/2315 |