The prevention of hydrogen penetration into steels can effectively protect steels from hydrogen damage. In this study, we investigated the effect of a monolayer MoS₂ coating on hydrogen prevention using first-principles calculations. We found that monolayer MoS₂ can effectively inhibit the dissociative adsorption of hydrogen molecules on an Fe(111) surface by forming a S⁻H bond. MoS₂ coating acts as an energy barrier, interrupting hydrogen penetration. Furthermore, compared with the H-adsorbed Fe(111) film, the work function of the MoS₂-coated film significantly increases under both equilibrium and strained conditions, indicating that the strained Fe(111) film with the MoS₂ coating also becomes more corrosion resistant. The results reveal that MoS₂ film is an effective coating to prevent hydrogen damage in steels.
Keywords: MoS2; hydrogen adsorption; protective barrier; strain; work function.