Abstract: The adsorption mechanism of HCl gas on the sinter surface was simulated and calculated based on the density functional theory,and the adsorption characteristics were experimentally investigated at different reaction temperatures,sinter particle sizes and HCl gas rates. It is found that the maximum adsorption energy of HCl on the α-Fe₂O₃(001) surface is -175.91 k J·mol^-1,which is chemical adsorption. Cl atoms react with Fe atoms of the substrate surface and form Fe-Cl bonding. After adsorption,the bonding length of Fe-O becomes shorter,and the binding energy gets bigger,which makes the structure of Fe₂O₃ become more closely. The combination of Cl atoms and H atoms becomes weaker because Fe-Cl bonding forms. Temperature has a great influence on the chlorine adsorption content on the sinter surface. The chlorine adsorption content of sinter obviously increases with increasing temperature,gradually decreases with increasing sinter particle size,and quickly increases with increasing HCl gas rate.