The effects of Mn and Fe doping into the CeO2(111) surface on the simultaneous removal of Hg and H2S was investigated, a density functional theory calculation with the on-site Coulomb interaction taken into account was adopted. The adsorptions of Hg-containing species on perfect CeO2(111), Mn/CeO2(111) and Fe/CeO2(111) surfaces were studied, the results showed that Mn and Fe dopants facilitated Hg adsorption, and more charge transferred from Hg atom to the metal doped surfaces; HgS preferred to adsorb on the perfect surface with the dissociated mode, while with the molecular mode on Mn/CeO2(111) and Fe/CeO2(111) surfaces. The reaction mechanism show that the dissociated S by H2S can easily react with Hg leading to the formation of HgS on Mn/CeO2(111) and Fe/CeO2(111) surfaces, which is crucial to capture mercury. (C) 2017 Elsevier B.V. All rights reserved.