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dc.contributor.authorMane, P.-
dc.contributor.authorKaur, S P.-
dc.contributor.authorSingh, M.-
dc.contributor.authorKundu, A.-
dc.contributor.authorChakraborty, B.-
dc.date.accessioned2024-06-20T17:03:21Z-
dc.date.available2024-06-20T17:03:21Z-
dc.date.issued2024-06-20-
dc.identifier.urihttp://dspace.iitrpr.ac.in:8080/xmlui/handle/123456789/4621-
dc.description.abstractHerein, the hydrogen storage competency of vanadium-decorated biphenylene (BiþV) has been investigated using Density Functional Theory simulations. The metal atom interacts with biphenylene with a binding energy value of 2.49 eV because of charge transfer between V 3d and C 2p orbitals. The structure and electronic properties are studied in terms of adsorption energy values, the spin-polarized partial density of states (PDOS), band structure plots, and charge transfer analysis. The Kubas-type interactions lead to average hydrogen adsorption energy values of 0.51 eV/H 2 which fulfills DOE-US criteria (0.2 e0.7 eV/H 2 ). The diffusion energy barrier value of 1.75 eV lowers the chances of metal clustering. The complex binds 5H2 on each V-atom resulting in a storage capacity of 7.52 wt % with an average desorption temperature of 595.96 K. The ab-initio molecular dynamicsen_US
dc.language.isoen_USen_US
dc.subjectTwo-dimensional materialen_US
dc.subjectEnergy storageen_US
dc.titleSuperior hydrogen storage capacity of Vanadium decorated biphenylene (Bi+V): A DFT studyen_US
dc.typeArticleen_US
Appears in Collections:Year-2023

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