Issue 18, 2025

A DFT study on an 18-crown-6-like-N8 structure as a material for metal ion storage: stability and performance

Abstract

Developing electrode materials with exceptional electrical conductivity, robust chemical stability, rapid charge and discharge rates, and high storage capacity is essential for advancing high-performance metal ion batteries. This study explores a two-dimensional, 18-crown-6-like N8 (2D-N8) structure as a promising electrode material for next-generation rechargeable post-lithium batteries. We thoroughly investigated pristine N8 structures, focusing on their stability and performance metrics. Our analysis revealed remarkable structural stability across the board. Additionally, electronic calculations indicated a small band gap of 0.54 eV for the N8 monolayer, suggesting favorable electronic properties for battery applications. When we evaluated a series of metal ions as adsorbates, we found that the pristine N8 monolayer achieved an impressive storage capacity of 1675 mA h g−1 for sodium (Na) and magnesium (Mg) ions, highlighting its potential for effective ion storage. Our findings suggest that the engineered 2D-N8 structure offers a unique combination of stability and electrochemical performance that could significantly contribute to the development of efficient and durable energy storage technologies.

Graphical abstract: A DFT study on an 18-crown-6-like-N8 structure as a material for metal ion storage: stability and performance

Supplementary files

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Article information

Article type
Paper
Submitted
05 Mar 2025
Accepted
23 Jul 2025
First published
15 Aug 2025

Sustainable Energy Fuels, 2025,9, 5075-5084

A DFT study on an 18-crown-6-like-N8 structure as a material for metal ion storage: stability and performance

I. I. Piyanzina, R. M. Burganova, S. Kaviani, O. V. Nedopekin and H. Zakaryan, Sustainable Energy Fuels, 2025, 9, 5075 DOI: 10.1039/D5SE00333D

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