Issue

Vol. 13 (2021)

DFT-Guided Design and Fabrication of Carbon-Nitride-Based Materials for Energy Storage Devices: A Review

https://doi.org/10.1007/s40820-020-00522-1
David Adekoya
Centre for Clean Environment and Energy, School of Environment and Science, Griffith University, Gold Coast Campus, Gold Coast, QLD 4222, Australia
Shangshu Qian
Centre for Clean Environment and Energy, School of Environment and Science, Griffith University, Gold Coast Campus, Gold Coast, QLD 4222, Australia
Xingxing Gu
Centre for Clean Environment and Energy, School of Environment and Science, Griffith University, Gold Coast Campus, Gold Coast, QLD 4222, Australia
William Wen
Centre for Clean Environment and Energy, School of Environment and Science, Griffith University, Gold Coast Campus, Gold Coast, QLD 4222, Australia
Dongsheng Li
College of Materials and Chemical Engineering, Key Laboratory of Inorganic Nonmetallic Crystalline and Energy Conversion Materials, China Three Gorges University, Yichang 443002, People’s Republic of China
Jianmin Ma
Key Laboratory of Materials Processing and Mold (Zhengzhou University), Ministry of Education, Zhengzhou, People’s Republic of China
Shanqing Zhang
Centre for Clean Environment and Energy, School of Environment and Science, Griffith University, Gold Coast Campus, Gold Coast, QLD 4222, Australia

Corresponding Author: Shanqing Zhang

s.zhang@griffith.edu.au

Nano-Micro Letters, Vol. 13 (2021), Article Number: 13

Abstract

Carbon nitrides (including CN, C2N, C3N, C3N4, C4N, and C5N) are a unique family of nitrogen-rich carbon materials with multiple beneficial properties in crystalline structures, morphologies, and electronic configurations. In this review, we provide a comprehensive review on these materials properties, theoretical advantages, the synthesis and modification strategies of different carbon nitride-based materials (CNBMs) and their application in existing and emerging rechargeable battery systems, such as lithium-ion batteries, sodium and potassium-ion batteries, lithium sulfur batteries, lithium oxygen batteries, lithium metal batteries, zinc-ion batteries, and solid-state batteries. The central theme of this review is to apply the theoretical and computational design to guide the experimental synthesis of CNBMs for energy storage, i.e., facilitate the application of first-principle studies and density functional theory for electrode material design, synthesis, and characterization of different CNBMs for the aforementioned rechargeable batteries. At last, we conclude with the challenges, and prospects of CNBMs, and propose future perspectives and strategies for further advancement of CNBMs for rechargeable batteries.


Highlights:


1 Comprehensive summary of crystalline structures and morphologies of carbon nitride-based materials (CNBMs).
2 Density functional theory computation for the design of functional CNBMs for rechargeable battery applications.
3 The experimental synthesis strategies of CNBMs for rechargeable battery application.

Keywords

Carbon nitrides Metal-ion batteries Density functional theory g-C3N4 Anode
Adekoya, David, Shangshu Qian, Xingxing Gu, William Wen, Dongsheng Li, Jianmin Ma, and Shanqing Zhang. 2020. “DFT-Guided Design and Fabrication of Carbon-Nitride-Based Materials for Energy Storage Devices: A Review”. Nano-Micro Letters 13 (October):13. https://doi.org/10.1007/s40820-020-00522-1.
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