Li Xiaolong, Chen Li, Liu Hongmei, Shi Changmin, Wang Dongchao, Mi Zhishan, Qiao Lijie
Beijing Advanced Innovation Center for Materials Genome Engineering, Corrosion and Protection Center, University of Science and Technology Beijing, Beijing 100083, China.
Institute of Condensed Matter Physics, Linyi University, Linyi 276000, China.
Nanomaterials (Basel). 2019 Mar 6;9(3):382. doi: 10.3390/nano9030382.
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.
防止氢渗入钢中可有效保护钢免受氢损伤。在本研究中，我们使用第一性原理计算研究了单层MoS₂涂层对氢防护的影响。我们发现，单层MoS₂可通过形成S⁻H键有效抑制氢分子在Fe(111)表面的解离吸附。MoS₂涂层起到能量屏障的作用，阻止氢的渗透。此外，与吸附氢的Fe(111)薄膜相比，在平衡和应变条件下，涂覆MoS₂的薄膜的功函数均显著增加，这表明涂覆MoS₂的应变Fe(111)薄膜也具有更强的耐腐蚀性。结果表明，MoS₂薄膜是防止钢中氢损伤的有效涂层。
