Polysulfide interaction with functionalized graphene structures

G. LUQUE; P. VELEZ; M.L.PARA; M. OTERO; E. PRIMO; M.V. BRACAMONTE; G. LENER; D. BARRACO; E. LEIVA

Chicago

Conferencia; 10th International Conference on Advanced Lithium Batteries for Automobile Applications; 2017

Lithium−sulfur present great attention nowadays due to its high specific capacity and energy density. The great energy storage is accomplished through the phase transformationchemistry based on elemental sulfur. The use of sulfur also present the great advantages such as being environmental friendly, great natural abundance, low cost and wide operating temperature range. Nevertheless the usage of sulfur present the disadvantages of being insulating, also, the cathode suffers from volume changes during cycling and the polysulfides intermediates that aregenerated diffuse between cathode and anode causing side reactions conducting to low Coulombic efficiency, self-discharge and fast fading capacity. In order to solve this last issue, the utilization ofpermselective membranes present a great option for the retention of polysulfides. In this sense, graphene functionalized with different heteroatoms show a great promise blocking the polysufidetransportation. Here we present ab initio density functional studies of the interaction of Functionalized graphene sheets with long-chain polysulfides as a possible membranes to prevent the shuttlemechanism.