Examining the Thermodynamics of an All-Iron Based Flow Battery Reactions for Grid Stability and Reliability

Objective: Investigate the thermodynamics of all iron-based redox flow batteries (RFBs) to improve large-scale energy storage implementation on the Grid.


Collaborators: Dr. Derek Hall and Dr. Ridge Bachman at Pennsylvania State University.


Redox flow batteries (RFBs) are well-suited for large-scale energy storage applications such as the Grid, complementing the variability of renewables, thanks to their ability to separate energy and power capacities. Their efficiency and affordability are enhanced by the use of stable, low-cost iron redox couples with clearly defined and reversible redox properties, crucial for grid stabilization.


















Figure 1. illustrates the adsorption sites studied (left), and the Ferri-Ferrocyanide reactions (right).


As a part of my senior research project, I worked on a comprehensive study into the thermodynamics of redox reactions within all iron-based flow batteries. This study, utilizing the Density Functional Theory (DFT), a computational quantum mechanical modeling method, aimed to dissect the complexities surrounding the active sites for redox reactions, a topic that has remained ambiguous despite extensive research.


Key Focus: 

  • Employed Gaussian 16 software for thermodynamic analysis, targeting the Ferri-Ferrocyanide reaction mechanism.
  • Explore the thermodynamics of redox reactions in iron-based RFBs to enhance efficiency and affordability.
  • Utilized Density Functional Theory (DFT) to examine active sites for redox reactions.

This project went into the specifics of iron-based redox flow batteries, pinpointing the crucial role of hydroxyl active sites on graphene sheets. Through meticulous computational analysis, it was discovered that these sites offer a more favorable chemisorption environment for the Ferri-Ferrocyanide reaction, crucial for battery performance. This insight is instrumental in steering future RFB designs toward greater efficiency. This research contributes significantly to the development of sustainable energy storage electrodes, aligning perfectly with the intermittent nature of renewable energy sources.


Figure 2. shows a schematic representation of the RFB setup, highlighting its components.

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