Effects of Mn, Fe, and Ce doping on the adsorption property of gas molecules and oxidation of SO2 on the NiO (1 0 0) surface

• Published in: Computational materials science Vol. 180; p. 109717
• Main Authors: Fang, Qilong, Zhu, Baozhong, Sun, Yunlan, Song, Weiyi, Xu, Minggao
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.07.2020
• Subjects: Adsorption; Density functional theory; NiO (1 0 0) surface; Transition metal doping; NiO (1 0 0) surface; Density functional theory; Adsorption; Transition metal doping
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2020.109717

[Display omitted] •NH3, O2, and H2O molecules are easy to absorb on the NiO (1 0 0) surface.•Mn doping can promote the adsorption of NO and O2.•Fe doping is not conducive to the adsorption of H2O molecule.•Ce doping, the adsorption energies of all five gas molecules increase.•Doping transition metals has different effects on the SO2 oxidation. The effects of transition metal doping on the adsorption behavior of gas molecules related the denitration reaction and SO2 oxidation on the NiO (1 0 0) surface were studied by a density functional theory. NH3, O2, and H2O molecules are easy to absorb on the Ni-top site of NiO (1 0 0) surface, while NO and SO2 molecules are difficult to attach to the surface. After doping the transition metal, the adsorption property of gas molecules on the NiO (1 0 0) surface changes. Among them, the influence of Ce doping is greater than that of other two transition metals. The dopings of Mn, Fe, and Ce also influence the SO2 oxidation on the NiO (1 0 0) surface. Mn doping contributes to the oxidation of SO2 to SO3 on the NiO (1 0 0) surface. Fe doping on the Fe-NiO (1 0 0) can make SO2 easy to generate SO4 cluster. Ce doping on the NiO (1 0 0) surface can increase the energy barrier of the reaction of SO2 to SO3.