Chemical Science · 2013 · 441 citations · 37 references
Natural SciencesMaterials EngineeringMaterials ScienceElectrochemistryEnergy MaterialsMaterials ChemistryBattery MaterialsCathode MaterialsElectrochemical Energy StorageElectrode MaterialsEnergy StorageEnergy Storage MaterialsAb Initio CalculationsAb Initio SimulationsCharge-discharge CyclingDischarge CapacityLithium-ion BatteriesLithium-sulfur BatteriesSpecific EnergySulfur Cathodes
Rechargeable lithium–sulfur batteries have attracted great interest in recent years because of their high theoretical specific energy, which is several times that of current lithium-ion batteries. Compared to sulfur, fully-lithiated Li2S represents a more attractive cathode material because it enables pairing with safer, lithium metal-free anodes. Here, we demonstrate stable and high-performance Li2S cathodes by using ab initio simulations to guide our rational selection of poly(vinylpyrrolidone) binder which exhibits strong affinity with both Li2S and lithium polysulfides. A high discharge capacity of 760 mA h g−1 of Li2S (∼1090 mA h g−1 of S) was achieved at 0.2 C with stable cycling over prolonged 500 charge/discharge cycles.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
Projector augmented-wave method
Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations
Natural Sciences, Chemistry, Physics +17