Scientists from IBM and Mitsubishi Chemical have simulated the initial steps of the reaction mechanism between lithium and oxygen in lithium-air (Li-air) batteries.
Mitsubishi Chemical was already tackling the problem with classical computing before approaching IBM, It’s the first research of its kind to have been simulated on a quantum computer The effort lays the groundwork for modeling the entire lithium-oxygen reaction on a quantum computer. Understanding the underlying mechanism of the Li-air battery chemistry could lead to significantly more efficient batteries for everything from mobile devices to cars.
The capabilities of quantum computing were being tested as well. Specifically, the Variational Quantum Eigensolver algorithm was used to perform computational investigations on the rearrangement of the lithium superoxide dimer with both quantum simulators and quantum devices.
A functional battery relies on lithium dioxide, but lithium peroxide can form instead. The goal of studying the battery from the electrochemical perspective is to reduce the formation of undesirable lithium peroxide. It may take years to be able to study the entire problem with quantum computing, but ultimately it will help researchers understand how to prevent lithium peroxide formation.

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