Superior hydrogen storage capacity of Vanadium decorated biphenylene (Bi+V): A DFT study |
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Affiliation: | 1. New Energy Technology Engineering Laboratory of Jiangsu Province, Information Physics Research Center, College of Science, Nanjing University of Posts and Telecommunications, Nanjing 210023, PR China;2. College of Electronic and Optical Engineering & College of Microelectronics, Nanjing University of Posts and Telecommunications, Nanjing 210023, PR China |
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Abstract: | Herein, the hydrogen storage competency of vanadium-decorated biphenylene (Bi+V) 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/H2 which fulfills DOE-US criteria (0.2–0.7 eV/H2). 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 (AIMD) and phonon dispersions validates structural integrity at higher temperatures suggesting the excellent storage properties of this material at room temperature. |
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Keywords: | Two-dimensional material Energy storage Hydrogen energy Density functional theory Kubas interactions AIMD simulations |
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