#Battery cathode materials portable#

1,2 This technology has been challenged by the increasing demands for higher energy density, due to the growing electric vehicle market, and grid-scale energy storage.

#Battery cathode materials portable#

They have dominated the market for portable electronics since their commercialization in the 1990s. Lithium-ion batteries (LIBs) are electrochemical energy storage devices characterized by high energy density, good rate capability, and a long shelf-life. This article serves both as an introduction to the computational framework and as a guide to battery cathode material discovery using AIRSS. They demonstrate superb energy density, oxygen-redox stability, and lithium diffusion properties. A family of novel cathode materials based on the transition-metal oxalates is proposed. The adaptation of the minimum interatomic distances on a species-pair basis, from low-energy optimized structures to efficiently capture the local coordination environment of atoms, is explored. The effect of parameters, such as minimum separations and symmetries, on the efficiency of the sampling is discussed in detail. Specifically, we investigate LiCoO 2, LiFePO 4, and Li xCu yF z to demonstrate the efficiency of the method by rediscovering the known crystal structures of these cathode materials. We show that by delimiting the search space using a number of constraints, including chemically aware minimum interatomic separations, cell volumes, and space group symmetries, AIRSS can efficiently predict both thermodynamically stable and metastable cathode materials. We describe a computational framework for battery cathode exploration based on ab initio random structure searching (AIRSS), an approach that samples local minima on the potential energy surface to identify new crystal structures. While these methods have led to the discovery of several commercially viable cathode materials, the chemical space explored so far is limited and many phases will have been overlooked, in particular, those that are metastable. Conventionally, the search for cathode materials relies on experimental trial-and-error and a traversing of existing computational/experimental databases. Cathodes are critical components of rechargeable batteries.