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A high selective and permeable C7N6 monolayer membrane for H2 purification: First-principles and molecular dynamics simulations

Zhiyong Liu, Qihua Hou, Xueshi Wei, Wentao Guo, Xinli Li, Yongliang Yong

2023Surfaces and Interfaces14 citationsDOI

Topics & Concepts

MonolayerMembranePermeationMolecular dynamicsMaterials scienceHydrogenSelectivityMoleculeDensity functional theoryGas separationChemical physicsHydrogen moleculeChemical engineeringComputational chemistryNanotechnologyChemistryCatalysisOrganic chemistryEngineeringBiochemistryAmmonia Synthesis and Nitrogen ReductionGas Sensing Nanomaterials and SensorsGraphene research and applications
A high selective and permeable C7N6 monolayer membrane for H2 purification: First-principles and molecular dynamics simulations | Litcius