Mg-air
batteries have been rapidly developed with the proposal
of several corrosion inhibition strategies for magnesium anodes. However,
researchers have been puzzled by the limited improvement in discharge
voltage caused by alloying and the theoretical mechanism of alloying
on corrosion. Here, a detailed thermodynamic study was carried out
combined with the stepwise hydroxide-assisted mechanism for metal
dissolution in alkaline media and the Mg7B (B is the alloying
elements) alloy model using first-principles theory. The effects of
alloying on the discharge voltage and corrosion of magnesium anodes
were simulated for alloying elements intensively investigated. The
results indicate that within the range of electrochemical polarization,
the discharging of Mg-air batteries at high current densities has
a large overpotential while the impact of alloying on the voltage
of Mg-air batteries is less than 0.15 V at high current densities.
Consequently, without considering other polarization reductions, alloying
cannot profoundly change the discharge voltage of Mg-air batteries;
contrarily, an increase in corrosion resistance will result in a decrease
in voltage for elements with an electrode potential higher than magnesium.