Structural design of organic battery electrode materials: from DFT to artificial intelligence

TT Wu, GL Dai, JJ Xu, F Cao, XH Zhang, Y Zhao… - Rare Metals, 2023 - Springer
Redox-active organic materials are emerging as the new playground for the design of new
exciting battery materials for rechargeable batteries because of the merits including …

High-throughput virtual screening of quinones for aqueous redox flow batteries: Status and perspectives

A Khetan - Batteries, 2022 - mdpi.com
Quinones are one of the most promising and widely investigated classes of redox active
materials for organic aqueous redox flow batteries. However, quinone-based flow batteries …

Bridging the experiment-calculation divide: machine learning corrections to redox potential calculations in implicit and explicit solvent models

E Hruska, A Gale, F Liu - Journal of Chemical Theory and …, 2022 - ACS Publications
Prediction of redox potentials is essential for catalysis and energy storage. Although density
functional theory (DFT) calculations have enabled rapid redox potential predictions for …

Flexible ultracapacitor device fabricated with an organic electrode material-naphthalene diimide nitrile/reduced graphene oxide

AB Deshmukh, MR Biradar, MD Pawar… - Journal of Energy …, 2022 - Elsevier
In this work, we have demonstrated a high-performance flexible supercapacitor electrode
based on reduced graphene oxide (rGO) and naphthalene diimide nitrile (NDI-CN) …

Prediction of Pourbaix diagrams of quinones for redox flow battery by COSMO-RS

T Gaudin, JM Aubry - Journal of Energy Storage, 2022 - Elsevier
Redox-flow batteries are relevant to store energy from intermittent sources such as solar
panels or wind turbines, thereby smoothing their energy supply. Up to now, most redox-flow …

Quinones for Aqueous Organic Redox Flow Battery: A Prospective on Redox Potential, Solubility, and Stability

F Hasan, V Mahanta… - Advanced Materials …, 2023 - Wiley Online Library
In recent years, there has been considerable interest in the potential of quinones as a
promising category of electroactive species for use in aqueous organic redox flow batteries …

Density Functional Theory‐Based Protocol to Calculate the Redox Potentials of First‐row Transition Metal Complexes for Aqueous Redox Targeting Flow Batteries

N Rahbani, P de Silva, E Baudrin - ChemSusChem, 2023 - Wiley Online Library
Transition metal complexes are a promising class of redox mediators for targeting redox flow
batteries due to the tunability of their electrochemical potentials. However, reliable time …

Computation of Oxidation Potentials of Solvated Nucleobases by Static and Dynamic Multilayer Approaches

J Lucia-Tamudo, G Cárdenas… - Journal of Chemical …, 2022 - ACS Publications
The determination of the redox properties of nucleobases is of paramount importance to get
insight into the charge-transfer processes in which they are involved, such as those …

Density functional theory and machine learning for electrochemical square-scheme prediction: an application to quinone-type molecules relevant to redox flow …

A Hashemi, R Khakpour, A Mahdian, M Busch… - Digital …, 2023 - pubs.rsc.org
Proton–electron transfer (PET) reactions are rather common in chemistry and crucial in
energy storage applications. How electrons and protons are involved or which mechanism …

Charging the Future: Harnessing Nature's Designs for Bioinspired Molecular Electrodes

H Asare, W Blodgett, S Satapathy, G John - Small, 2024 - Wiley Online Library
The transition toward electric‐powered devices is anticipated to play a pivotal role in
advancing the global net‐zero carbon emission agenda aimed at mitigating greenhouse …