Effects of sulfur‐ and Fe‐deficient defects on the decomposition of hydrogen peroxide H2O2 on pyrite surface

Abstract

AbstractThere is still a lack of research on the effect of the S and Fe vacancy on the adsorption mechanism of peroxide (H2O2) on the pyrite surface. In this work, the adsorption of H2O2 molecules on the perfect and defective pyrite surface is simulated based on density functional theory (DFT). The results indicated that the adsorption energy of H2O2 molecules on the S‐vacancy surface is relatively lower than that on the perfect surface and dissociative adsorption entirely occurs, while the adsorption behavior of H2O2 molecules on the S‐rich pyrite surface has not occurred. When the H2O2 molecules are adsorbed on the Fe‐rich pyrite surface, two products appear, one with two OH− species and the other with an H2O molecule and an O atom. The analysis of the transition state (TS) found that the dissociation of the H2O2 molecule producing two OH− species that bond with two Fe atoms is more likely to occur. In addition, based on the coordination chemistry, it is demonstrated that Fe atoms are more reactive around an S vacancy than on a perfect surface.