DFT Study On Effects of CO2 Contamination in Non-Aqueous Li-Air Batteries

Yedilfana Setarge Mekonnen, Jón Steinar Garðarsson Mýrdal, Tejs Vegge

Research output: Contribution to journalConference abstract in journalResearchpeer-review


Density Functional Theory (DFT) studies on the effects of carbon dioxide (CO2) contamination at the cathode of rechargeable non-aqueous Li-O2 batteries, where the insulating material Lithium peroxide (Li2O2) is the main discharge product. The Li2O2 growth mechanism and overpotentials are investigated with and without CO2 at different nucleation sites such as steps, kinks and terraces of valley and ridge of the stable (1-100) Li2O2 surface. Though their corresponding binding energies show that CO2 binds weakly at the surface, it binds preferentially at steps and kinks of the vally (1-100) Li2O2 surfaces, forming a type of Lithium coordinated carbonate species (LinCO3), which reduces the effective equilibrium potential by 0.2 V. Small amounts of CO2 can also affects the morphological growth directions of Li2O2 due to blocking of nucleation centers; why may enhance the electronic conduction and result in an increased battery capacity. However, CO2 contamination on the Li2O2 surface confirms an asymmetric increase in the overpotentials; particularly the charging overvoltage exhibits sustantial increase, which would reduce the efficiency of the Li-air battery.

Original languageEnglish
JournalElectrochemical Society. Meeting Abstracts (Online)
Issue number8
Pages (from-to)20591-20591
Publication statusPublished - 2013
Event224th Electrochemical Society Meeting - The Hilton San Francisco Hotel, San Francisco, CA, United States
Duration: 27 Oct 20131 Nov 2013
Conference number: 224


Conference224th Electrochemical Society Meeting
LocationThe Hilton San Francisco Hotel
Country/TerritoryUnited States
CitySan Francisco, CA
Internet address


  • Li2O2
  • CO2
  • Li-air battery
  • Rechargeability
  • Overvoltages


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