Coating of ThO2 (111) surface with two–dimensional sheets for potential corrosion protection

• Published in: Surface & coatings technology 2024-04, Vol.481, p.130651, Article 130651
• Main Authors: Du, Jiguang, Shi, Mingyang, Jiang, Gang
• Format: Article
• Language: English
• Subjects: 2D sheet; Corrosion protection; First–principles calculations; ThO2 surface
• ISSN: 0257-8972
• DOI: 10.1016/j.surfcoat.2024.130651

ThO2 is an important nuclear fuel that could be used in molten salt reactors, and its corrosion behaviors and anticorrosion mechanisms should be in–depth understood. More emerging two–dimensional (2D) sheets show potentially great corrosion resistance in metal corrosion due to their barrier properties and poor conductivity. In this work, first-principle calculations were performed to assess the potential ability of a series of 2D sheets for the corrosion protection of nuclear material ThO2. The strong binding interaction is found for two MXenes (Mo2C and Ti3C2 sheets) with ThO2 (111) surface revealed by their fairly low binding energy. The high binding strength of Mo2C and Ti3C2 sheets with ThO2 (111) surface originates from the remarkable charge redistribution around the interfaces. The coatings of the semiconducting 2D sheets on the ThO2 surface weaken the interaction with H2O. The one–side passivated MXenes can be efficiently anchored on the ThO2 surface through metal side, and the passivated side shows low adsorption affinity to H2O molecule. Our current work provides the basic understanding of the interaction between 2D nanosheets and ThO2 surfaces. [Display omitted] •MXenes show strong binding interaction with ThO2 (111) surface.•The high binding strength of MXenes with ThO2 (111) surface originates from the remarkable charge redistribution.•The coatings of the semiconducting 2D sheets on the ThO2 surface weaken the interaction with H2O.•One–side passivated MXene can retain the high binding strength with the ThO2 surface and weaken the interaction with H2O.