The control of mercury in flue gas is challenging, and many investigators 6 have focused on different mercury removal technologies. The application of 7 computational chemistry in understanding mercury removal mechanisms will help to 8 modify and design mercury removal materials, and thereby improve the efficiency of 9 removal of mercury in flue gas. Therefore, a review of theoretical studies on the 10 adsorption and oxidation of mercury has been undertaken in the current study. In this 11 contribution, the homogeneous oxidation mechanisms of Hg 0 , as well as 12 heterogeneous interaction including adsorption of mercury species and oxidation of 13 Hg 0 on activated carbon, metals, metal oxides and other materials have been 14 summarized. In addition, possible future directions of theoretical calculations on 15 understanding the removal of mercury are outlined.16