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 …
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 …
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
Prediction of redox potentials is essential for catalysis and energy storage. Although density
functional theory (DFT) calculations have enabled rapid redox potential predictions for …
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) …
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
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 …
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
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 …
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 …
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 …
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 …
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 …
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 …
advancing the global net‐zero carbon emission agenda aimed at mitigating greenhouse …