Computational modelling of Li-ion batteries by DFT methods

by D. Meggiolaro (Dipartimento di Chimica, Sapienza Università di Roma, 00185 Rome, Italy. Istituto dei Sistemi Complessi, Consiglio Nazionale delle Ricerche (ISC−CNR) UOS Sapienza.)

Friday 30 Oct 2015, 16:00 → 18:00 Europe/Rome

Aula Careri (Dipartimento di Fisica - Ed. G.Marconi)

This seminar is focused on the computational study of Li-ion batteries by Density Functional Theory methods. An overview of the methodologies employed in the description of electrode materials reactivity will be given, keeping a solid state perspective. The description of the elementary theory of Li-ion batteries, the fundamentals of the DFT and its implementation in solids will be briefly discussed. Hence, the application of the DFT to the investigation of the reactivity of Li-cells materials will be presented focusing the discussion on the reactivity of the bulk and of the surfaces. Furthermore, the modelling of the solid-solid interfaces will be sketched. Every topic will be discussed by examining the conversion of MgH2 in Li-cell, a simple test case.