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用于储能设备的碳氮化物基材料的密度泛函理论引导设计与制备:综述

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

作者信息

Adekoya David, Qian Shangshu, Gu Xingxing, Wen William, Li Dongsheng, Ma Jianmin, Zhang Shanqing

机构信息

Centre for Clean Environment and Energy, School of Environment and Science, Griffith University, Gold Coast Campus, Gold Coast, QLD, 4222, Australia.

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.

出版信息

Nanomicro Lett. 2020 Oct 29;13(1):13. doi: 10.1007/s40820-020-00522-1.

DOI:10.1007/s40820-020-00522-1
PMID:34138201
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8187489/
Abstract

Carbon nitrides (including CN, CN, CN, CN, CN, and CN) 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.

摘要

碳氮化物(包括CN、CN、CN、CN、CN和CN)是一类独特的富氮碳材料,在晶体结构、形态和电子构型方面具有多种有益特性。在本综述中,我们全面综述了这些材料的性质、理论优势、不同碳氮化物基材料(CNBMs)的合成与改性策略及其在现有和新兴的可充电电池系统中的应用,如锂离子电池、钠和钾离子电池、锂硫电池、锂氧电池、锂金属电池、锌离子电池和固态电池。本综述的核心主题是应用理论和计算设计来指导用于储能的CNBMs的实验合成,即促进第一性原理研究和密度泛函理论在上述可充电电池不同CNBMs的电极材料设计、合成和表征中的应用。最后,我们总结了CNBMs面临的挑战和前景,并提出了进一步推动CNBMs用于可充电电池发展的未来展望和策略。

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