pps proceeding - Abstract Preview
pps proceeding
Symposium: S05 - Modeling and Simulation
Oral Presentation
 
 

DFT and MC Investigation of PEDOT on Honeycomb Borophene as Potential Energy Storage Nanocomposite

Adekoya Gbolahan Joseph (1)*, Sadiku Emmanuel Rotimi (1), Yskandar Hamam (1), Mwakikunga Wakufwa Bonex (2), Ray Suprakas Sinha (2)

(1) Tshwane University of Technology - Pretoria - SouthAfrica, (2) Council for Scientific and Industrial Research, CSIR - Pretoria - SouthAfrica

Conducting polymer nanocomposites are rapidly gaining importance as electrode materials. They are a promising candidate for energy storage applications owing to their rapid redox reaction, storage capacity, flexibility, ease of processability, and fast charge-discharge kinetics. An important class of these materials is the Poly(3,4-ethylene dioxythiophene (PEDOT) based nanocomposites and are widely used as portable and wearable battery devices. However, the properties and potential applications of PEDOT with borophene for energy storage are yet to be investigated. Consequently, in this work, we study the adsorption mechanism of PEDOT on the surface of borophene using a computational approach. Firstly, different stable configurations of the adsorption site of PEDOT on the borophene surface were generated using the Monte Carlo technique. Thereafter, DFT was employed to investigate the electronic structure of the absorbate (the neutral PEDOT repeating units). Finally, the adsorption energy, radius of gyration, band structure, and electron density at the interface were determined from the DFT calculation. Key Words: Borophene, Monte Carlo, DFT, PEDOT, Polymer Nanocomposite