Promise and reality of organic electrodes from materials design and charge storage perspective

Abstract

Organic electrode materials are becoming increasingly important to reduce the C-footprint as well as the production cost of currently used and studied rechargeable batteries. With increasing the demand for high-energy-density...

Virtual screening of organic quinones as cathode materials for sodium-ion batteries

“…8 Among all organic redox-active species, the family of quinones is one of the most widely researched electrode materials, as they show high energy capacity and fast redox-kinetics and yet can be profusely synthesized from biomass that will alleviate the environmental and economic costs of battery production. 9,10 While both computational and experimental efforts have been increasingly devoted to the study of quinone-based cathode materials for SIBs, [10][11][12][13][14] finding suitable electroactive compounds that are equipped with excellent electrochemical performance, which could eventually outcompete the conventional inorganic cathodes in some practical applications, is still a central topic of research. In the assessment of numerous organic-based electroactive candidates within a targeted chemical space, virtual screening is considered an effective strategy that saves time, resources, and costs, when contrasted with experimental trial-and-error approaches.…”

Machine learning-assisted materials development and device management in batteries and supercapacitors: performance comparison and challenges

“…Radical redox-active polymers have gained attention recently as a cleaner and low-cost alternative to metal-based materials in batteries. 86 This has attracted the attention of ML researchers looking to quickly predict the properties of polymeric materials and avoid the high computational cost of atomistic simulations. Li & Tabor trained a GPR model using electron affinity estimated through the semi-empirical GFN2-xTB method, molecular fingerprints, and 3D descriptors, a relatively simple set of input features, to predict the reduction potential of polymers.…”

“…Radical redox-active polymers have gained attention recently as a cleaner and low-cost alternative to metal-based materials in batteries. 86 This has attracted the attention of ML researchers looking to quickly predict the properties of polymeric materials and avoid the high computational cost of atomistic simulations.…”

π-Extended Benzo[b]phenazine-Based Polymer Cathode Materials for High-Voltage and Stable Organic Batteries

“…Organic electrode materials usually composed of C, H, O, N, and other elements are promising energy storage materials due to their abundant source, metal-free properties, and structure diversity, making them possess potential high theoretical capacity, low cost, and high safety. − More importantly, the diversity of organic materials makes it possible to adapt their redox properties through structural modification or functionalization . Furthermore, the conversion-type charge storage mechanism of organic electrode materials is not limited by the number, type, and size of carriers and can be compatible with various ions, − which makes the electrical energy storage devices and systems more diverse.…”