The goal of this project is to investigate the application of 2D materials modified with small organic molecules, with high specific capacity, as an alternative for the next-generation of advanced battery electrode materials. Since small molecules suffer from high solubility in the electrolyte, increasing its viscosity, pending them on the 2D layers emerges as a strategy to overcome such issue. The specific goals are:
1. To investigate the adsorption of active molecules on 2D materials such as graphene, silicene, and borophene.
2. Unravel the interactions between the counterions (Li, Na, Ca and Al) with the molecules on the 2D sheet.
3. Compute the ionic insertion potential (potential profile) for each composite.
4. Investigate the ionic migration mechanisms for each case.
The final goal is to establish the interaction mechanisms between pending molecules and ions on the 2D materials unveiling fundamental descriptions. Such information most enable us to select a set of candidates (molecule+2D compound) with improved performance as an electrode material of advanced batteries. The first investigated electrode will be formed by an anthraquinone molecule on a 2D graphene. The thermodynamics of ions insertion and the kinetics of ions insertion will be investigated within the framework of the density functional theory.
A. Banerjee, R. B. Araujo, M. Sjödin and R. Ahuja, Identifying the tuning key of disproportionation redox reaction in terephthalate: A Li-based anode for sustainable organic batteries, Nano Energy, 47, 301-308, 2018
V. Shukla, R. B. Araujo, N. K. Jenaand and R. Ahuja, The Curious Case of Two Dimensional Si2BN: A High-capacity Battery Anode Material, Nano Energy 41, 251-260, 2017.
R. B. Araujo, A. Banerjee and R. Ahuja, Divulging the Hidden Capacity and Sodiation Kinetics of NaxC6Cl4O2 : A High Voltage Organic Cathode for Sodium Rechargeable Batteries, J. Phys. Chem. C, 121, 14027, 2017.
R. B. Araujo, A. Banerjee, P. Panigrahi, L. Yang, M. Strømme, M. Sjödin, C. M. Araujo and R. Ahuja, Designing strategies to tune reduction potential of organic molecules for sustainable high capacity batteries application , J. Matter. Chem. A, 5, 4430-4454, 2017.