Prevention of Hydrogen Damage Using MoS(2) Coating on Iron Surface

The prevention of hydrogen penetration into steels can effectively protect steels from hydrogen damage. In this study, we investigated the effect of a monolayer MoS(2) coating on hydrogen prevention using first-principles calculations. We found that monolayer MoS(2) can effectively inhibit the dissociative adsorption of hydrogen molecules on an Fe(111) surface by forming a S–H bond. MoS(2) coating acts as an energy barrier, interrupting hydrogen penetration. Furthermore, compared with the H-adsorbed Fe(111) film, the work function of the MoS(2)-coated film significantly increases under both equilibrium and strained conditions, indicating that the strained Fe(111) film with the MoS(2) coating also becomes more corrosion resistant. The results reveal that MoS(2) film is an effective coating to prevent hydrogen damage in steels.