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SUMMARY:Ab-initio study of ethylene carbonate adsorption on the major α-A
 l2O3 (0001) surface
DTSTART;VALUE=DATE-TIME:20210726T134500Z
DTEND;VALUE=DATE-TIME:20210726T140000Z
DTSTAMP;VALUE=DATE-TIME:20260720T065129Z
UID:indico-contribution-7092@events.saip.org.za
DESCRIPTION:Speakers: Brian Ramogayana (UL)\nAluminium oxide (α-Al2O3) em
 erged as a potential surface coating material for Li-ion batteries because
  it has proved to improve the electrochemical performance and capacity upo
 n cycling. It was also considered due to its high thermal conductivity\, r
 esistance against extreme temperatures and excellent electric insulation. 
 Despite the intense studies on the surface coating with α-Al2O3\, there r
 emains a lack of deep understanding of its reactivity towards the electrol
 yte content. Herein\, we report the adsorption of organic solvent\, ethyle
 ne carbonate (EC) on the major α-Al2O3 (0001) surface using density funct
 ional theory calculations. During the single EC adsorption\, it was found 
 that the molecule prefers to binds with the surface when placed parallel i
 nteracting through the carbonyl oxygen. The adsorption energy per EC molec
 ule (*E*ads/EC) was found to increases for parallel interactions and decre
 ase for perpendicular. Upon increasing the surface coverage\, we have note
 d a decrease in surface free energy\, thus a decrease in surface stability
 . Furthermore\, it has been observed a decrease in electronic charge trans
 fer as we increase the EC coverage.\n\nhttps://events.saip.org.za/event/20
 6/contributions/7092/
LOCATION:North-West University Potchefstroom Campus
URL:https://events.saip.org.za/event/206/contributions/7092/
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