Effect of Impurity Atoms on the Adsorption/Dissociation of Hydrogen Sulfide and Hydrogen Diffusion on the Fe(100) Surface.

ABSTRACT: In the actual environment, impurity atoms significantly affect the adsorption/dissociation of gas molecules on the substrate surface and in turn promote or impede the formation of subsequent products. In this study, we investigate the effects of three kinds of impurity atoms (H, O, and S) on the adsorption/dissociation of hydrogen sulfide (H₂S) and hydrogen (H) diffusion processes by using the density functional theory method. We found that impurity atoms can change the charge density distribution of the surface and thus affect the adsorption/dissociation process of H₂S. The existence of a H atom reduces the dissociation barrier of H₂S. The adsorption site of H₂S near the O atom is transferred from the bridge site to the adjacent top site and the

SUBMITTER: Liang J 

PROVIDER: S-EPMC8190886 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature