Na-functionalized 2D a-C5N2 monolayer as a promising candidate for reversible hydrogen storage: Insights from first-principles calculations
Jiang Cheng, Xihao Chen, Asif Hosen, Jiazhuo Wang, Md. Rafiqul Islam, Fuqiang Zhai
Topics & Concepts
Monolayervan der Waals forceAdsorptionHydrogenHydrogen storageDesorptionChemistryMoleculeChemical physicsMolecular dynamicsThermal desorptionKinetic energyPhysical chemistryCrystallographyThermal desorption spectroscopyMaterials scienceElectronPhysisorptionChemical stabilityComputational chemistryHydrogen Storage and MaterialsElectrocatalysts for Energy ConversionAmmonia Synthesis and Nitrogen Reduction