Flow Battery DFT

Uncovering benzoquinone derivatives for redox flow batteries:

This study utilized density functional theory (DFT) with the B3LYP functional and 6-31G (d) basis set to calculate the first and second reduction potentials of benzoquinones (BQ).

Computational Evaluation of Redox Potentials of Metal

In this study, DFT calculations are applied to determine the main factors for designing organometallic redox flow battery chemicals. Several metals and ligands were

LCC Research | Assistant Professor Ya Ji ''s Group Published a

LCC researcher, Assistant Professor Ya Ji ''s Group recently published a paper on "Potential prediction in aqueous organic redox-targeting flow batteries: DFT calculation and

A data-driven and DFT assisted theoretic guide for membrane

A data-driven and DFT assisted theoretic guide for membrane design in flow batteries

Flow battery

A flow battery, or redox flow battery (after reduction–oxidation), is a type of electrochemical cell where chemical energy is provided by two chemical components dissolved in liquids that are

Flow Battery with Remarkably Stable Performance at High

Organic redox flow batteries are promising for grid stabilisation, but the insufficient ion separation by membrane separator can limit the lifetime and increase the cost.

A Strategy for Enhancement of Power Density in

In this study, we focused on the redox potential of ferrocyanide/ferricyanide in six different solvents (water, ethanol, acetone,

A Computational Protocol Combining DFT and Cheminformatics

In the context of the search for new organic electrolytes for redox flow batteries, we present and validate a robust procedure to calculate the redox potentials of organic molecules at any pH

A Strategy for Enhancement of Power Density in Fe-Based

In this study, we focused on the redox potential of ferrocyanide/ferricyanide in six different solvents (water, ethanol, acetone, 1-butanol, acetonitrile, and dimethyl sulfoxide

Computational Evaluation of Redox Potentials of

In this study, DFT calculations are applied to determine the main factors for designing organometallic redox flow battery chemicals.

DFT calculation, a practical tool to predict the electrochemical

Herein, a computational predictive tool for redox flow batteries based on NBO and ADCH charge distribution studies is presented and supported by experimental evidence.

Flow Battery with Remarkably Stable Performance

Organic redox flow batteries are promising for grid stabilisation, but the insufficient ion separation by membrane separator

Uncovering benzoquinone derivatives for redox flow batteries: DFT

This study utilized density functional theory (DFT) with the B3LYP functional and 6-31G (d) basis set to calculate the first and second reduction potentials of benzoquinones (BQ).

New insights into phenazine-based organic redox flow batteries

To further accelerate the design of new improved batteries, a computational approach was used in order to assess their structural stability. The results show that the proposed compounds are

Flow battery

A flow battery, or redox flow battery (after reduction–oxidation), is a type of electrochemical cell where chemical energy is provided by two chemical