Cr decorated MoTe2 monolayer as C4F7N decomposed species adsorbent and scavenger: A first-principles study

• Published in: Sustainable Materials and Technologies 2024-04, Vol.39, p.e00776, Article e00776
• Main Authors: Chen, Weigen, Hu, Xiqian, Sang, Tian-Yi, Li, Tao
• Format: Article
• Language: English
• Subjects: C4F7N decomposed species; Cr decoration; First-principles; Gas adsorbent and scavenger; MoTe2 monolayer
• ISSN: 2214-9937; 2214-9937
• DOI: 10.1016/j.susmat.2023.e00776

C4F7N is a novel, dependable, and environmentally friendly insulation gas that can replace SF6 for high voltage insulation equipment. When extreme conditions such as partial discharge occur, the decomposition species of C4F7N following breakdown can have an undesirable impact on the functionality of insulated equipment, environmental safety, and human health. Based on the first- principles, this study enhances the capacity to adsorb and scavenge COF2, CF3CN, C2F5CN, and CF4 by decorating the transition metal Cr atom on the surface of pristine MoTe2 monolayer. The Cr atom can be as an electron donor (0.076 e) and convert the target molecule adsorption mode to chemisorption by greatly optimizing the band structure of the two-dimensional MoTe2 monolayer. The binding energy of the most stable modified structure is −1.330 eV. The C4F7N decomposition species' adsorption properties and electronic behaviors have been significantly improved by the surface decoration. Moreover, Cr-MoTe2 is thermally stable at high temperatures, so it can be applicated as a reliable target gas scavenger in gas insulated switch-gear (GIS) or other high-voltage insulation equipment for adsorption and scavenging. [Display omitted] •Transition metal Cr atom decoration tend to be doped sites in cavities on the surface of MoTe2 monolayer.•Transition metal Cr atom can optimize the band structure energy distribution of MoTe2 monolayer to enhance its electrical conductivity.•Cr-MoTe2 monolayer is a reliable adsorbent for the target gas at room and high temperatures.