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WIREs Comput Mol Sci
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Molecular modeling of organic redox‐active battery materials

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Abstract Organic redox‐active battery materials are an emerging alternative to their inorganic counterparts currently used in the commercialized battery technologies. The main advantages of organic batteries are the potential for low‐cost manufacturing, tunability of electrochemical properties through molecular engineering, and their environmental sustainability. The search for organic electroactive materials that could be used for energy storage in mobile and stationary applications is an active area of research. Computer simulations are used extensively to improve the understanding of the fundamental processes in the existing materials and to accelerate the discovery of new materials with improved performance. We will focus on two main types of redox‐active organic battery materials, that is, solid‐state organic electrode materials and organic electrolytes for redox flow batteries. Because organic materials are made of molecular building blocks, the molecular modeling methodology is usually the most appropriate to investigate their properties at the electronic and atomistic scales. After introducing the fundamentals of computational organic electrochemistry, we will survey its most recent applications in organic battery research and outline some of the remaining challenges for the development and applications of atomic‐scale modeling techniques in the organic battery context. This article is categorized under: Structure and Mechanism > Computational Materials Science Software > Molecular Modeling Electronic Structure Theory > Density Functional Theory
Left panel: Quinone‐based examples of (electro‐)chemical processes in organic redox‐active materials for aqueous RFBs (top) and solid‐state OEMs (bottom); Middle panel: Basic methods used in computational electrochemistry of organic materials; Right panel: Examples of electrochemical properties that can be simulated with the discussed methodology
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(a) LUMO of a 1,4‐linked anthraquinone dimer. A considerable overlap between the oxygen's lone pair and the π system of the other monomer is visible. (b) Electron (top) and hole (bottom) transfer integrals as a function of the dihedral angle between monomers, along with the dihedral rotation coordinate (continuous lines) and at snapshots from an ab initio MD simulation (points). The distributions of the MD data are shown in the side panels. Charge transfer integrals were calculated as couplings between orbitals (JHOMO,LUMO) and between charge‐localized diabatic states (JCDFT‐CI). The latter method was found to be more reliable. Reprinted with permission from Reference 111. Copyright 2019 John Wiley and Sons
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(a) A molecule with two redox units, active at potentials U1 and U2, can act both as posolyte and negolyte in a symmetric RFB whose theoretical voltage is ΔU = U2U1. (b) Intramolecular hydrogen bonds stabilize the reduced protonated form of double quinones and therefore increase its ΔU compared to the conformer without hydrogen bonds. (c) The redox potentials of molecules with two redox units (colored squares) are compared to the potentials of two separate molecules with only one of the redox units (gray dots). Reprinted with permission from Reference 84. Copyright 2020 American Chemical Society
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Electronic Structure Theory > Density Functional Theory
Software > Molecular Modeling
Structure and Mechanism > Computational Materials Science

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