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With the development of industrialization, the use of mercury in industry has become more and more widespread, causing serious impacts on the environment. It is therefore urgent to find new effective ways to combat mercury pollution. In this paper, The effect of C, O, P, Ni and Au doping on the adsorption of Hg atoms by WS 2 has been investigated based on the first nature principle of density functional theory. The electronic structures and optical properties of the adsorbed systems were calculated after atomic doping. The results show that the absolute value of the adsorption energy of the intrinsic adsorption system is small and does not favour the adsorption of Hg on WS 2. However, after C, P, Ni and Au doping, the adsorption energy of the system is significantly increased and a strong charge transfer between WS 2 and Hg atoms occurs, as well as a significant change in the band gap of the structure. This suggests that atomic doping favors the adsorption of Hg by WS 2. The effect of O doping on the adsorption system is not significant. In addition, a study of the optical properties revealed that the static dielectric constants of the system appeared to increase to varying degrees after the doping of the atoms. The doping of P, Ni and Au atoms increases the light absorption coefficient and contributes to the photocatalytic efficiency of the structures. The doped atoms cause a red shift in the reflectivity peak of the adsorbed system. In summary, the doping of C, P, Ni and Au enhances the adsorption of Hg atoms on WS 2. O doping has less effect on the adsorption of Hg on WS 2. • In this paper, the effect of C, O, P, Ni and Au doping on the adsorption of Hg atoms by WS2 was investigated. • The results show that atomic doping favors the adsorption of Hg by WS2. • Atomic doping alters the electronic properties of the structure. • Atomic doping alters the optical properties of the structure. [ABSTRACT FROM AUTHOR]

In the present paper, the effect of different bent angles on structural stability, electronic structure, and optical properties of Na absorbed borophene system is investigated using the density functional theory. The structure of the borophene was almost unchanged and the planar structure was not disrupted after the adsorption of a Na atom. Directly above the bottom B–B bonds is considered as the optimal adsorption position of single. The stability of the Na adsorbed borophene system can be decreased under the condition of different bent angles. The adsorption of Na atoms changes the energy band structure of the intrinsic borophene according to the calculation results of energy band structure and density of states, which resulting the conduction band contains more impurities. The 2p orbital of Na and the 3p orbital of B hybridize between −4 eV and 6 eV. Bending deformation gives rise to the electron transfer between Na atoms and B atoms. In terms of optical properties, the bending deformation improves the absorption of infrared light and the catalytic activity of light in the adsorbed system. • The structure of the borophene was almost unchanged and the planar structure was not disrupted after the adsorption of a Na atom. • The stability of the Na adsorbed borophene system can be decreased under the condition of different bent angles. • The adsorption of Na atoms changes the energy band structure of the intrinsic borophene so that its conduction band contains more impurities. • The bending deformation improves the absorption of infrared light and the catalytic activity of light in the adsorbed system. [ABSTRACT FROM AUTHOR]