Speaker
Ms
Mogahabo Morukuladi
(UL)
Description
First-principles calculations were carried out on the structural, thermodynamic, electronic and mechanical properties of MCO3 precursor materials at 0 K to investigate their possible application as cathodes in Li-ion batteries. Li-ion batteries are the most crucial power sources for portable electronic devices. However, their performance greatly depends on the cathode materials, which serves as a host structure for Li ions. We have employed the plane-wave pseudopotential method framed within the density functional theory (DFT) as implemented in the VASP code. The structural lattice parameters were calculated to 95% agreement with the experimental data, ensuring robustness of the approach employed. The calculated heats of formation are relatively low, suggesting thermodynamic stability. The electronic density of states showed that CaCO3 and MnCO3 are insulators, whereas CoCO3 and NiCO3 are semiconductors. Interestingly FeCO3 is predicted to be metallic, suggesting good electric conductivity. The phonon dispersion curves showed negative vibrations in all MCO3 systems, suggesting mechanical instability.
Level for award<br> (Hons, MSc, <br> PhD, N/A)?
MSc
Apply to be<br> considered for a student <br> award (Yes / No)?
Yes
Primary author
Ms
Mogahabo Morukuladi
(UL)
Co-authors
Dr
Mallang Masedi
(UL)
Dr
Ndanduleni Lethole
(UL)
Prof.
Phuti Ngoepe
(UL)
