Li adsorption on holey graphene was studied in order to investigate an alternative anode material for Li-ion batteries. We performed quantum computational calculations using density functional theory to determine the best Li-holey graphene structure for the battery applications. Holey graphene models with 6, 24 and 54 eliminated carbon atoms were analyzed with Li ions located at 0Å and 1.72Å above graphene surface. By studying different directionalities of Li assembly inside the graphene holes, we found that the lowest adsorption energies were obtained when Li ions were aligned on the zig-zag graphene orientation in the direction of crossing C-C bonds. We also found that Li ions tends to assemble inside the holes at the same distance from carbon atoms for all hole sizes. Additionally, models with two Li layers above and below holey graphene were studied. The model 4 with Li ions inside the hole altogether with layers of Li ions above and below holey graphene was suggested the most suitable structure for Li-ion battery applications due to the relatively low adsorption energy and high Li concentration. The results from electron density calculations show a formation of electron cloud around the layers of the positively charged Li ions above and below graphene and on Li ions inside the hole. Li adsorption inside the hole indicates a possible electron transfer from Li 2s state to the state at the holey graphene edges inside the hole.

Li adsorption on holey graphene with various hole sizes for storage and Li-ion battery applications

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.