Atomistic Mechanisms of Mg Insertion Reactions in Group XIV Anodes for Mg-Ion Batteries

Magnesium (Mg)
Metal has been widely explored as an anode material for Mg-ion batteries (MIBs)
Due to its large capacity and crystal-free operation.
However, key challenges such as the passive layer and anode formed during battery operation-electrolyte-
The cathode is incompatible, limiting Mg-
Metal anode of MIBs.
Motivated by the commitment of the XIV group elements (
Si, Ge and Sn)
Anode as lithiumand sodium-
Ion batteries, here, we go through the system first.
The principle is calculated to explore the thermodynamics and dynamics of the anode of the MIBs XIV group and to determine the atomic mechanism of the Mg ion electroinsertion reaction.
We confirm the formation of amorphous MgxX phase (
Where X = Si, Ge and Sn)
Stronger X-fracture at the anode
Weak Mg-replace X-key networkX bonding.
The diffusion coefficient of Mg ions in Ge and Sn anode is higher than Si, which is due to Ge-Ge and Sn-
Sn is a key network.
In addition, we find that the thermodynamic instability of MgxX requires a small superpotential to avoid aggregation (plating)
Mg at the anode/electrolyte interface.
Such a comprehensive first
The calculation of the principle shows that amorphous Ge and crystal Sn can become potential effective anode for the practical application of MIBs.