MXene/PPy nanocomposite as an electrode material for high-capacity Na-ion batteries investigated from first principle calculation

Anthony Chidi Ezika, Emmanuel Rotimi Sadiku, Suprakas Sinha Ray, Yskandar Hamam, Gbolahan Joseph Adekoya

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

Mxene/Polypyrrole (Mxene/PPy) nanocomposite films are gaining importance for designing electrodes for energy storage applications. In this work, density functional theory (DFT) simulation is used to investigate the energy storage properties of PPy-based nanocomposite. The adsorption sites, adsorption energies, and electronic structures of Na storage abilities of Ti2CO2−MXene/PPy nanocomposite are all thoroughly investigated. The findings show that Na ion in Ti2CO2−MXene/PPy nanocomposite has high adsorption energy of −0.44 eV and a narrow energy bandgap of 0.02. The adsorption distance of the Na atom on the nanocomposite is relatively high. And according to charge transfer analysis from the electron density difference study, physisorption is the dominating adsorption mechanism for the Na-ion in the substrate. The Na-ion adsorbs onto the nanocomposite at 2.95 Å from the surface of the Ti2CO2−MXene and at a distance of 2.60 Å from the PPy. The projected density of state (PDOS) reveals the ability of the electrode to transmit electrons during the electrochemical process. This suggests that the Ti2CO2−MXene/PPy nanocomposite might be a promising Na-ion electrode material for battery use. As such, based on the nanocomposite's metallicity, chemical stability, and capacity to absorb sodium ions with low adsorption energy, which can result in effective Na release. It may be recommended for use as an anode.

Original languageEnglish
Pages (from-to)297-301
Number of pages5
JournalSouth African Journal of Chemical Engineering
Volume44
DOIs
Publication statusPublished - Apr 2023

Keywords

  • DFT
  • Energy storage
  • MXene
  • Na-ion battery
  • Nanocomposite
  • Polypyrrole

ASJC Scopus subject areas

  • Catalysis
  • Education
  • Energy (miscellaneous)
  • Process Chemistry and Technology
  • Fluid Flow and Transfer Processes
  • Filtration and Separation

Fingerprint

Dive into the research topics of 'MXene/PPy nanocomposite as an electrode material for high-capacity Na-ion batteries investigated from first principle calculation'. Together they form a unique fingerprint.

Cite this