(189ai) Combinatorial Computational Studies Towards Advancing Lithium Ion Battery Technologies

Lithium-ion batteries represent an important component in electric vehicles and environment-friendly transportation technologies as they are a flexible and portable source of energy. They are rechargeable and have high energy density, i.e., they offer properties that are crucial for use in compact devices. However, to enable the future of transportation solutions, the next generation of Li-ion batteries have to feature even higher energy densities (or ionic capacities) and charge rates. Organic electrodes that support the Li ions have attracted considerable interest in this context for their flexible synthesis, their environmentally benign origins, and more importantly, their potentially increased Li capacity. We present quantum chemical studies we have conducted into the interactions between the Li ions and graphene anodes. Our findings address the binding of Li atoms as well as Li⁺ ions on different anode surfaces, along with the electronic structure changes causing and resulting from this process. We have used a combinatorial approach in our initial work. Built on the collected data, we are developing a profile of the most favorable graphene structures for the aforementioned purposes pertaining to Li batteries.