Interplay between van der Waals, Kubas, and chemisorption process when hydrogen molecules are adsorbed on pristine and Sc-functionalized BeN4
Vikram Mahamiya, Juhee Dewangan, Brahmananda Chakraborty
Topics & Concepts
Adsorptionvan der Waals forceDensity functional theoryChemisorptionAb initioHydrogenMoleculeHydrogen storageChemistryPhysical chemistryChemical physicsMonolayerHydrogen atomDesorptionAb initio quantum chemistry methodsInteraction energyComputational chemistryOrganic chemistryAlkylBiochemistryHydrogen Storage and MaterialsBoron and Carbon Nanomaterials ResearchMXene and MAX Phase Materials