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Title: | Superior hydrogen storage capacity of Vanadium decorated biphenylene (Bi+V): A DFT study |
Authors: | Mane, P. Kaur, S P. Singh, M. Kundu, A. Chakraborty, B. |
Keywords: | Two-dimensional material Energy storage |
Issue Date: | 20-Jun-2024 |
Abstract: | Herein, 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 dynamics |
URI: | http://dspace.iitrpr.ac.in:8080/xmlui/handle/123456789/4621 |
Appears in Collections: | Year-2023 |
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