2024
DOI: 10.1021/acsaem.4c00066
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Reversible Hydrogen Storage in a Superalkali NLi4-Decorated Biphenylene Monolayer: Insights from a First-Principles Study

Preeti Beniwal,
Prince Gautam,
Nidhi Duhan
et al.

Abstract: Hydrogen (H 2 ) energy has been recognized as a prominent choice for sustainable green energy applications. The primary obstacle lies in its storage, emphasizing the need for an efficient storage medium. Taking this into consideration and utilizing first-principles density functional theory, we conducted an extensive study to explore the H 2 adsorption potential of the biphenylene (BPN) monolayer decorated with superalkali NLi 4 clusters. The NLi 4 cluster exhibits a binding energy of −3.21 eV/ NLi 4 , when po… Show more

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