Unravelling the dynamics of g-C₃N₄ monolayer as a potential anode for sodium-ion storage: A first-principles study

IF 4.3 3区材料科学 Q2 MATERIALS SCIENCE, COATINGS & FILMS

Diamond and Related Materials Pub Date : 2025-03-09 DOI:10.1016/j.diamond.2025.112192

V. Shivani, S. Sriram

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Abstract

The present work employs first principles analysis to study the electrochemical dynamics of the tri-s-triazine g-C₃N₄ monolayer for its potential application as an anode in sodium-ion batteries. Initially, we perform first-principles simulations to examine four possible sodium adsorption sites on g-C₃N₄: Top of Carbon (T_C), Top of Nitrogen (T_N), Bridge site between Carbon and Nitrogen (B_C-N), and Hollow site between Carbon and Nitrogen (H_C-N). According to our findings, sodium adsorption causes an increase in the bandgap, and for the adsorption site concern, the H_C-N site is the most energetically favorable site. The material tri-s-triazine g-C₃N₄ exhibits a good open circuit voltage of 1.36 V, a high storage capacity of 1455.47 mAh/g, and a low diffusion barrier of 0.292 eV, which allows rapid charge-discharge cycles. Ab initio molecular dynamics simulation is performed on g-C₃N₄ to verify the thermal stability at 500 K during sodium adsorption. These results suggest favorable electrochemical performance, effective charge transfer, and structural stability of g-C₃N₄ is a promising SIB anode material.

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来源期刊

Diamond and Related Materials 工程技术-材料科学：综合

CiteScore

6.00

自引率

14.60%

发文量

702

审稿时长

2.1 months

期刊介绍： DRM is a leading international journal that publishes new fundamental and applied research on all forms of diamond, the integration of diamond with other advanced materials and development of technologies exploiting diamond. The synthesis, characterization and processing of single crystal diamond, polycrystalline films, nanodiamond powders and heterostructures with other advanced materials are encouraged topics for technical and review articles. In addition to diamond, the journal publishes manuscripts on the synthesis, characterization and application of other related materials including diamond-like carbons, carbon nanotubes, graphene, and boron and carbon nitrides. Articles are sought on the chemical functionalization of diamond and related materials as well as their use in electrochemistry, energy storage and conversion, chemical and biological sensing, imaging, thermal management, photonic and quantum applications, electron emission and electronic devices. The International Conference on Diamond and Carbon Materials has evolved into the largest and most well attended forum in the field of diamond, providing a forum to showcase the latest results in the science and technology of diamond and other carbon materials such as carbon nanotubes, graphene, and diamond-like carbon. Run annually in association with Diamond and Related Materials the conference provides junior and established researchers the opportunity to exchange the latest results ranging from fundamental physical and chemical concepts to applied research focusing on the next generation carbon-based devices.