Theoretical and Experimental Research on the Adsorption Performance of Hydrogen Sulfide on the Surface of Stainless Steel

Abstract

In this paper, the macro-surface and SEM micro-surface of stainless steel were studied, and the absorption curve of stainless steel to H2S was tested at first. Then, the geometric structure based on the first-principles calculation method of DFT was optimized and the adsorption of H2S molecules on the surface of stainless steel was calculated. H2S molecules could be spontaneously adsorbed to the surface of different types γ-Fe(111). H2S molecules could dissociate and adsorb owing to the vacancy defects, because the S–H bond in H2S would break at the vacancy site. The absolute value of the adsorption energy was high, so the adsorption amount of H2S was larger. H2S would preferentially adsorb to vacancy defect positions. However, due to the limited number of vacancies, H2S would gradually adsorb to other positions. While H2S molecules were adsorbed in a molecular state, dissociative adsorption was also proceeding. The absolute value of the adsorption energy was higher and the adsorption with the substrate was stronger. Moreover, the existence of vacancy defects would facilitate the dissociative adsorption of H2S molecules.