Li-S batteries have received much attention in recent years because of their high theoretical capacity and energy density. However, these batteries have not been commercialized yet due to multiple technical limitations, including i) poor cyclability, ii) low capacity, and iii) high discharge rate. Various studies have shown that these difficulties arise from a common source, the dissolution of the intermediate lithium polysulfide (Li<sub>y</sub>S<sub>x</sub>) into the electrolyte, which results in the shuttling of soluble intermediated species from the cathode to the anode. In recent studies, Ni and Pt nanoparticles have been shown to improve the capacity and cycling stability of Li-S batteries. These findings are very promising and offer an alternative route to improving and further develop the Li-S battery. However, the mechanism of action is not well understood. To elucidate the mechanism and the nanoparticle effects, we are performing DFT calculations of the adsorption properties of S on the (111) and (100) surfaces of FCC metals. We have calibrated our models and performed calculations for the adsorption and the diffusion energy of sulfur on the surfaces.

Exploring metal surface catalytic effects on Li-S batteries with DFT calculations

253rd National Meeting (2017)

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