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SUMMARY:Computational Modelling Study on Stability of Li<sub>2</sub>MnO<su
 b>3</sub> Cathode Material for Lithium-Ion Batteries.
DTSTART;VALUE=DATE-TIME:20210727T133000Z
DTEND;VALUE=DATE-TIME:20210727T134500Z
DTSTAMP;VALUE=DATE-TIME:20260713T192631Z
UID:indico-contribution-7116@events.saip.org.za
DESCRIPTION:Speakers: Mamonamane Mphahlele (university of Limpopo)\nThe de
 mand for lithium-ion batteries has increased in the last decades due to th
 eir broad applicability as power storage systems. However\, their energy d
 ensity is too low for high-power applications such as electric vehicles an
 d renewable energy storage grids. The most substantial electroactive compo
 nent of a battery is the cathode and thus much research has been devoted t
 o improving them. In this regard\, lithium-rich layered oxide Li2MnO3 has 
 been considered as a promising cathode material for lithium-ion batteries 
 due to their high theoretical specific capacity of 459 mA h/g\, environmen
 tal friendliness and a high operating voltage. Therefore\, it is necessary
  to investigate its properties to gain a better understating of the system
 . In the current study\, density functional theory calculations with Hubba
 rd Hamiltonian (DFT+U) were employed to explore stability\, structural and
  electronic properties of bulk Li2MnO3. The calculated lattice parameters 
 were found to be in good agreement with the experimental data\, validating
  the approach employed. Furthermore\, the negative heats of formation sugg
 est that the structure is thermodynamically stable. The density of states 
 revealed the presence of a bandgap at the Fermi level\, implying that pris
 tine Li2MnO3 is semiconducting\, this agrees with what was found in litera
 ture. The system was found to mechanically unstable due to negative C25 an
 d C46 elastic constants. There were no soft modes observed in the phonon d
 ispersion curves\, suggesting vibrational stability. These findings gave a
 n insight into the bulk properties and stability of Li2MnO3.\n\nhttps://ev
 ents.saip.org.za/event/206/contributions/7116/
LOCATION:North-West University Potchefstroom Campus
URL:https://events.saip.org.za/event/206/contributions/7116/
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