Abstract
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.
Highlights
Hydrogen damage is a severe problem since hydrogen degrades the mechanical properties of steels [1]
The present results suggest the feasibility of MoS2 coating as a protective barrier against hydrogen damage
The hydrogen adsorption energy on the Fe(111) surface is enhanced from −0.55 eV to 1.26 eV with the MoS2 coating, suggesting that monolayer MoS2 can effectively inhibit the dissociative adsorption of hydrogen molecules
Summary
Hydrogen damage is a severe problem since hydrogen degrades the mechanical properties of steels [1]. The prevention of hydrogen penetration into steels can effectively protect steels from hydrogen damage, which is typically achieved by applying a thin protective coating of TiN/TiC [2], SiC [3], an aluminum or a chromium rich layer [4,5,6], some alloy coatings [7], and conductive polymers [8] all of which show resistance to hydrogen or hydrogen isotopic permeability. It has been reported that AlN coatings [9] and Er2O3 coatings on 316L stainless steel [10] and MoS2/Ni80Cr20 films on pure iron [11] can act as protective barriers of metals against hydrogen or hydrogen isotope permeation. It is thought that less hydrogen is introduced to the bulk material by using these surface coatings
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