DFT MODELLING OF HYBRID 2D MATERIALS FOR LITHIUM PROTECTION IN LITHIUM-SULFUR BATTERIES

FLAVIA LOBO MAZA; LUCIANA MOREL; MARÍA BEATRIZ LÓPEZ; MARTÍN ZOLOFF MICHOFF

La Plata

Workshop; IX Workshop on novel methods for electronic structure calculations; 2021

Universidad Nacional de La Plata

In the field of lithium batteries there are great challenges to be met. Among them, one of the most important is the one that involves improving energy density in current devices due to the fact that it is very low to be implemented in applications that require high energy demand, such as electric vehicles [1]. In this way, “next generation batteries” can be found, like the lithium–sulphur ones and the lithium–air ones which noticeably improve the previously mentioned aspect [2,3]. However, these batteries in their design have metallic lithium as anode which is very reactive and involves a huge technological challenge for the mass production of these devices. Thus, different alternatives that concern the design of 2D materials which can be used as a protective layer of the anode are studied. The material of this previously mentioned layer must have the characteristics that allow the absorption and quick diffusion of the lithium ions to prevent the dendrites from growing.