Li decorated graphene like MgN4 monolayer for hydrogen storage: A first-principles approach

Abdul Jalil, Tingkai Zhao, Arooba Kanwal, Shakaib Hussain

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9 引用 (Scopus)

摘要

The rapid advancement of hydrogen storage materials possessing high storage capacity, long life-cycle, reversibility, and rapid kinetics is a trending issue. Metal decoration of a two-dimensional material is a successful method of enhancing hydrogen storage capacity. Li-decorated 2D MgN4 has been inspected as a hydrogen storage material for practical applications employing density functional theory simulations. Our findings indicate that the substrate (LiMgN4) may adsorb up to 6 molecules of H2 with a gravimetric storage capacity of 1.83 wt.%, making it a viable choice for storage medium. With an average adsorption energy of 0.21 eV per H2, hydrogen is effectively sensed by Li-augmented MgN4 monolayer. Additionally, two-sided Li-decoration is discussed with 12 H2 adsorbed on each side with a storage capacity of 6.86 wt.% with an average adsorption energy of 0.15 eV/H2. High desorption temperature confirms the effective desorption of H2 from the substrate. The Li-decorated porous MgN4 responds effectively in the adsorbate (H2) environment. The predicted adsorption energy, recovery time and desorption temperature demonstrate that LiMgN4 is an exceptional choice for energy storage devices.

源语言英语
文章编号103927
期刊Surfaces and Interfaces
45
DOI
出版状态已出版 - 2月 2024

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