Hg0 oxidation by HCl on MnFe2O4 sorbent was investigated using DFT method.
HgCl and HgCl2 are adsorbed on MnFe2O4 surface in the chemisorption manner.
Hg0 oxidation by HCl over MnFe2O4 follows the Langmuir-Hinshelwood mechanism.
The first step (Hg0 → HgCl) is the rate-determining step of mercury oxidation.