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

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.

Recent Advances on MOF Derivatives for Non-Noble Metal Oxygen Electrocatalysts in Zinc-Air Batteries

“…For the past few years, transition metal compounds have long been studied as oxygen electrocatalysts, but the inherent low conductivity and poor dispersion of nanoparticles seriously hinder their electrocatalytic activity. Consequently, transition metal compound combined with carbon materials, MOF-derived carbon materials particularly, can effectively overcome the above concerns [ 142 – 144 ]. By far, various MOF-derived metal compound/carbon composites have been reported for oxygen electrocatalysis, which mainly includes metal oxides, metal sulfides/carbides/phosphides and other metal compounds composite carbon materials.…”

Electrochemical Lithium Storage Performance of Molten Salt Derived V2SnC MAX Phase

“…Lithium-ion batteries (LIBs) as one of the key electrochemical energy storage power sources have witnessed tremendous progress with many energy storage materials are developed [9][10][11]. Considering the laminated structure, metallic conductivity, MAX phases are potentially excellent lithium storage hosts.…”

Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art

“…Furthermore, Yang et al [ 355 ] reviewed the state-of-the-art in Li-S energy storage devices enhancement. The computational studies of carbon nitride-based materials of energy storage applications were discussed in the review by Adekoya et al [ 356 ]. Considering the interaction of battery molecules with the medium, in his review, Leung [ 357 ] pointed out that the common method should be explicit modeling.…”