Screening for the Adsorption-Activated H2O2 and Peroxymonosulfate for High-Performance Heteroatom-Doped Graphene: Molecular Dynamics Simulation and DFT
JOURNAL OF ELECTROANALYTICAL CHEMISTRY（2024）
关键词
Heteroatom doped graphene,The molecular dynamics simulation,Density functional theory,HOMO-LUMO
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