Computational insights into the rational design of organic electrode materials for metal ion batteries

Abstract

Metal ion batteries (MIBs), represented by lithium ion batteries are important energy storage devices for storing renewable energy. Advanced development of MIBs depends on the exploration of efficient and sustainable electrode materials. Organic electrode materials (OEMs) with redox‐active moieties are low‐cost and eco‐friendly alternatives to conventional inorganic electrode materials for MIBs. Computational simulation plays an important role in understanding the energy storage mechanism of different active functional groups and boosting the discovery of new OEMs for high‐efficient MIBs. Here, we will review recent progress of OEMs and comprehensively survey factors that determine their electrochemical properties. Dependable computational methods to guide the design of OEMs are comprehensively discussed and machine learning is highlighted as an emerging method to reveal the underlying structure–performance relationship and facilitate screening of OEMs with high‐efficiency. Finally, we summarize the available molecular design strategies to effectively improve the redox activity and stability of OEMs, and discuss challenges and opportunities of theoretical calculations of OEMs for MIBs.This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Density Functional Theory Structure and Mechanism > Molecular Structures

Diamino-Substituted Quinones as Cathodes for Lithium-Ion Batteries

“…11 Even if quinones 2, 4, and 5 were only undergoing single electron reductions, their initial capacities are still short of their theoretical capacities, suggesting significant progress must be made to solve the issue of the cathode stability, which may require an in-depth look into the CEI. 36,38 All the quinones experienced a decrease in capacity within the first 25 cycles and tended to stabilize by 50 cycles (Figures S39 and S40). Quinones 1 and 3 initially showed promising capacities, but then quickly faded to 41 mA h g −1 (62% of capacity fading) and 55 mA h•g −1 (55% of capacity fading) within 50 cycles (Figures S41−S44).…”

Rational Molecular Design of Redox‐Active Carbonyl‐Bridged Heterotriangulenes for High‐Performance Lithium‐Ion Batteries

“…Organic materials have genuine advantages over their inorganic counterparts as sustainable electrode candidates. [8] Owing to their structural diversity they are tunable for specific functionality, they do not include metals or other precious or toxic elements, they are of low weight, and potentially cost-effective. [9][10][11][12] In the past decades, great efforts have been devoted to developing redox-active organic materials for LIBs.…”

Bipolar-Type Organic Electrode Material Composed of a Viologen–Naphthalene Diimide–Viologen Triad for Li-Organic Batteries

“…ROMs can offer many advantages over conventional inorganic electrode materials, such as easy chemical tunability, fast electrochemical kinetics, high theoretical capacity, potential low cost, and sustainability. − Their redox reactions are categorized into two different types (i.e., p- and n-types) depending on the ions involved in the charge compensation . For example, p -type ROMs undergo reversible redox reactions between the neutral and the positively charged species, involving anions for compensating the positive charges .…”

“…5−9 Their redox reactions are categorized into two different types (i.e., p-and n-types) depending on the ions involved in the charge compensation. 10 For example, p-type ROMs undergo reversible redox reactions between the neutral and the positively charged species, involving anions for compensating the positive charges. 11 Theses materials include triphenylamine, 12 phenoxazine, 13 phenazine, 14 phenothiazine, 15 and viologen 16 derivatives.…”