First principles analysis of SO2, H2S adsorbed on Fe-ZnS surface

In order to solve the threat of SO2 and H2S, decomposition by SF6 circuit breaker to the environment, staff safety and equipment operation, a Fe-doped ZnS nanomaterial adsorbent was proposed. In this paper, the adsorption behavior of Fe-ZnS was studied by the first principles theory. The adsorption ability of Fe-ZnS for the different orientations of SO2 and H2S was analyzed from the density of states, adsorption energy, charge transfer, Charge density difference and electron localization function. The results show that the adsorption ability of Fe-doped ZnS is significantly higher than that of pure ZnS, and the adsorption order of Fe-ZnS for two gases is SO2 (E-ads=-3.299 eV,Q(t)=-0.67e) > H2S(E-ads=-2.749 eV, Q(t)=-0.55e). In addition, the results are verified by the competitive adsorption of mixed gas. Therefore, Fe-ZnS may be a promising gas adsorbent, which can greatly eliminate the influence of two toxic gases on SF6 circuit breakers and play a key role in improving the safe operation of SF6 circuit breakers. (C) 2021 Elsevier B.V. All rights reserved.