LITHIUM ADSORPTION AND DIFFUSION ON DOPED g-C3N4 SHEETS

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

La Paz

Workshop; 8th IWILiME; 2021

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 incurrent devices due to the fact that it is very low to be implemented in applicationsthat require high energy demand, such as electric vehicles [1]. In this way, “nextgeneration batteries” can be found, like the lithium–sulphur ones and the lithium–airones which noticeably improve the previously mentioned aspect [2,3]. However,these batteries in their design have metallic lithium as anode which is very reactiveand involves a huge technological challenge for the mass production of thesedevices. Thus, different alternatives that concern the design of 2D materials whichcan be used as a protective layer of the anode are studied. The material of thispreviously mentioned layer must have the characteristics that allow the absorptionand quick diffusion of the lithium ions to prevent the dendrites from growing.In this work we present the computational study of the 2D material with g-C3N4,structure. The modelling was made through the Quantum Espresso (QE) thatimplement the Density-Functional Theory (DFT) and uses periodic plane waves as abase. We mostly analyse the efficacy in this type of material to be implemented as aprotective layer of the lithium anode. For this, we carried out a characterizationaccording to the descriptors based on the electronic nature while evaluating as wellthe effect of the doping with elements like P, O, S and B. Below, we studied thethermodynamic adsorption in different sites and the lithium diffusion as well as thekinetic barriers for its diffusion through the nudged elastic band (NEB) method.