A computational protocol combining DFT and cheminformatics for prediction of pH-dependent redox potentials

RP Fornari, P de Silva - Molecules, 2021 - mdpi.com
Discovering new materials for energy storage requires reliable and efficient protocols for
predicting key properties of unknown compounds. In the context of the search for new …

Experimental validation of a computational screening approach to predict redox potentials for a diverse variety of redox-active organic molecules

AR McNeill, SE Bodman, AM Burney… - The Journal of …, 2020 - ACS Publications
Organic redox flow batteries are currently the focus of intense scientific interest because they
have the potential to be developed into low-cost, environmentally sustainable solutions to …

Accelerating Computation of Acidity Constants and Redox Potentials for Aqueous Organic Redox Flow Batteries by Machine Learning Potential-Based Molecular …

F Wang, Z Ma, J Cheng - Journal of the American Chemical …, 2024 - ACS Publications
Due to the increased concern about energy and environmental issues, significant attention
has been paid to the development of large-scale energy storage devices to facilitate the …

Bio-inspired Electroactive organic molecules for aqueous redox flow batteries. 1. Thiophenoquinones

SD Pineda Flores, GC Martin-Noble… - The Journal of …, 2015 - ACS Publications
Redox flow batteries (RFB) utilizing water-soluble organic redox couples are a new strategy
for low-cost, eco-friendly, and durable stationary electrical energy storage. Previous studies …

Static theoretical investigations of organic redox active materials for redox flow batteries

A Zaichenko, AJ Achazi, S Kunz, HA Wegner… - Progress in …, 2023 - iopscience.iop.org
New efficient redox flow batteries (RFBs) are currently of great interest for large-scale
storage of renewable energy. Further development requires the improvement of the redox …

Effects of functional groups in redox-active organic molecules: a high-throughput screening approach

KM Pelzer, L Cheng, LA Curtiss - The Journal of Physical …, 2017 - ACS Publications
Nonaqueous redox flow batteries have attracted recent attention with their potential for high
electrochemical storage capacity, with organic electrolytes serving as solvents with a wide …

Accelerating electrolyte discovery for energy storage with high-throughput screening

L Cheng, RS Assary, X Qu, A Jain, SP Ong… - The journal of …, 2015 - ACS Publications
Computational screening techniques have been found to be an effective alternative to the
trial and error of experimentation for discovery of new materials. With increased interest in …

RedDB, a computational database of electroactive molecules for aqueous redox flow batteries

E Sorkun, Q Zhang, A Khetan, MC Sorkun, S Er - Scientific Data, 2022 - nature.com
An increasing number of electroactive compounds have recently been explored for their use
in high-performance redox flow batteries for grid-scale energy storage. Given the vast and …

SOMAS: a platform for data-driven material discovery in redox flow battery development

P Gao, A Andersen, J Sepulveda, GU Panapitiya… - Scientific Data, 2022 - nature.com
Aqueous organic redox flow batteries offer an environmentally benign, tunable, and safe
route to large-scale energy storage. The energy density is one of the key performance …

Predicting the redox potentials of phenazine derivatives using dft-assisted machine learning

S Ghule, SR Dash, S Bagchi, K Joshi, K Vanka - ACS omega, 2022 - ACS Publications
This study investigates four machine-learning (ML) models to predict the redox potentials of
phenazine derivatives in dimethoxyethane using density functional theory (DFT). A small …