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.
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DOI：
10.1007/s40820-020-00522-1
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发表时间：
2020-10-29
影响因子：
26.6
通讯作者：
Zhang S
中科院分区：
文献类型：
--
作者：
Adekoya D;Qian S;Gu X;Wen W;Li D;Ma J;Zhang S
氮化碳基材料（CNBMs）晶体结构和形态的综合综述。可充电电池用cnbm设计的密度泛函理论计算。cnbm在可充电电池中的实验合成策略。碳氮化物（包括CN、C2N、C3N、C3N4、C4N和C5N）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的特性。本文综述了氮化碳基材料的性能、理论优势、不同碳基材料的合成和改性策略及其在现有和新兴可充电电池系统中的应用，如锂离子电池、钠钾离子电池、锂硫电池、锂氧电池、锂金属电池、锌离子电池和固态电池等。本综述的中心主题是应用理论和计算设计来指导用于储能的cnbm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中不同cnbm的电极材料设计，合成和表征中的应用。最后，我们总结了cnbm的挑战和前景，并提出了cnbm在可充电电池中的进一步发展的未来展望和策略。
Comprehensive summary of crystalline structures and morphologies of carbon nitride-based materials (CNBMs). Density functional theory computation for the design of functional CNBMs for rechargeable battery applications. The experimental synthesis strategies of CNBMs for rechargeable battery application. 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.
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