Hi. I am calculation adsorption Li ion on carbon surface. I find Li ion is adsorbed effectively on the surface forming LiC5. Also on modifying the carbon atom assembly by doping N and H, the adsorption is maximum at N. Now the query is, is it mandatory to have Lic6 (like in graphene) for the Li ion to be adsorbed to cathode?
PS: I am trying to design a stable material for cathode in battery applications.
Dear Rahul Suresh ,
1) What is the predefined Carbon topological surface (local) structure, or the unit cell, in your model, for your calculation(s) of the Li-adsorption ?
2) What is the parameter (regime) value(s) of the temperature, the pressure, etc., in your calculation ?
Hi Dr Samaras
The structure is similar to Graphene (not graphene)with slight modifications that the particular region is having hole created with nearest 5 carbon atoms. The temperature and pressure values are set to default. Room temperature and atmospheric pressure.
Thank you
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