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The defective C3N monolayers as high-efficient hydrogen purification membranes: DFT calculations and MD simulations

Qihua Hou, Yongliang Yong, Xiaobo Yuan, Xueshi Wei, Zhiyong Liu, Hong‐Ling Cui, Xinli Li, Xiao‐Hong Li

2023Colloids and Surfaces A Physicochemical and Engineering Aspects19 citationsDOI

Topics & Concepts

PermeanceMonolayerMembranePermeationHydrogenGas separationSelectivityAb initioMoleculeMolecular dynamicsChemistryMaterials scienceChemical physicsChemical engineeringPhysical chemistryAnalytical Chemistry (journal)Computational chemistryChromatographyNanotechnologyCatalysisOrganic chemistryEngineeringBiochemistryGraphene research and applicationsMXene and MAX Phase MaterialsMembrane Separation and Gas Transport
The defective C3N monolayers as high-efficient hydrogen purification membranes: DFT calculations and MD simulations | Litcius