Computer Test of a Modified Silicene/Graphite Anode for Lithium-Ion Batteries.

Despite the considerable efforts made to use silicon anodes and composites based on them in lithium-ion batteries, it is still not possible to overcome the difficulties associated with low conductivity, a decrease in the bulk energy density, and side reactions. In the present work, a new design of an electrochemical cell, whose anode is made in the form of silicene on a graphite substrate, is presented. The whole system was subjected to transmutation neutron doping.

Computational investigation of a promising Si-Cu anode material.

The lack of suitable anode materials is a limiting factor in the creation of a new generation of lithium-ion batteries. We use the molecular dynamics method to explore the processes of intercalation and deintercalation of lithium in the anode element, represented by two sheets of silicene, on a copper substrate. It is shown that the presence of vacancy-type defects in silicene increases the electrode capacitance, which becomes especially significant with bivacancies.