Abstract
The development of long lifetime Li–S batteries requires new sulfur–carbon based composite materials that are able to suppress the shuttle effect—namely, the migration of soluble lithium polysulfides from the cathode to the anode of the cell. Graphene is one of the most promising carbon supports for sulfur, thanks to its excellent conductivity and to the possibility of tailoring its chemical–physical properties, introducing heteroatoms in its structure. By using first principle density functional theory simulations, this work aims at studying the effect of doping graphene with group III elements (B, Al, Ga) on its electronic properties and on its chemical affinity towards lithium polysulfides. Our results show that Al and Ga doping strongly modify the local structure of the lattice near heteroatom site and generate a charge transfer between the dopant and its nearest neighbor carbon atoms. This effect makes the substrate more polar and greatly enhances the adsorption energy of polysulfides. Our results suggest that Al- and Ga-doped graphene could be used to prepare cathodes for Li–S cells with improved performances and lifetime.
Highlights
Electrification of passenger vehicles is considered to be the most effective approach to reduce greenhouse and noxious emissions and to mitigate the oil dependence of modern society [1,2].If light-weighting is yet a major innovation route to improve the electric vehicle efficiency, The key component to increase the kilometric range is certainly the battery package [3].The key component of electric vehicles is the battery package, which determines the kilometric range
The atomic positions of the Li2 S6 molecule were taken from the supporting information of [32]
Our results are consistent with previous studies [31,32], small differences are acknowledged and attributed to the different implementation of the calculation codes adopted and to the choice of computational parameters
Summary
Electrification of passenger vehicles is considered to be the most effective approach to reduce greenhouse and noxious emissions and to mitigate the oil dependence of modern society [1,2].If light-weighting is yet a major innovation route to improve the electric vehicle efficiency, The key component to increase the kilometric range is certainly the battery package [3].The key component of electric vehicles is the battery package, which determines the kilometric range. Electrification of passenger vehicles is considered to be the most effective approach to reduce greenhouse and noxious emissions and to mitigate the oil dependence of modern society [1,2]. If light-weighting is yet a major innovation route to improve the electric vehicle efficiency, The key component to increase the kilometric range is certainly the battery package [3]. The key component of electric vehicles is the battery package, which determines the kilometric range. Lithium-ion secondary batteries represent the most mature and reliable technology currently applied to build the electrochemical energy storage system of electric vehicles. The specific energy of lithium ion batteries ranges between 150 and 240 Wh/kg [4] and it allows a driving range lower than 250–300 km on a single charge. To reach a driving range compatible with the market expectation, that is at least 600 km, an energy density higher than 500 Wh/kg is required
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