纳微快报（英文）2021，Vol.13Issue(1)：245-288,44.
DFT-Guided Design and Fabrication of Carbon-Nitride-Based Materials for Energy Storage Devices: A Review
DFT?Guided Design and Fabrication of Carbon?Nitride?Based Materials for Energy Storage Devices: A Review
摘要
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.关键词
Carbon nitrides/Metal-ion batteries/Density functional theory/g-C3N4/AnodeKey words
Carbon nitrides/Metal-ion batteries/Density functional theory/g-C3N4/Anode引用本文复制引用
David Adekoya,Shangshu Qian,Xingxing Gu,William Wen,Dongsheng Li,Jianmin Ma,Shanqing Zhang..DFT-Guided Design and Fabrication of Carbon-Nitride-Based Materials for Energy Storage Devices: A Review[J].纳微快报（英文）,2021,13(1):245-288,44.基金项目
The authors gratefully acknowledge financial support from the Australia Research Council Discovery Projects(DP160102627 and DP1701048343)of Australia and Shenzhen Peacock Plan of China(KQTD2016112915051055),and the 111 Project(D20015)of China Three Gorges University. （DP160102627 and DP1701048343）
