Adsorption performance of Cu-HfSe2 on air decomposition products: A First-principles study. (March 2023)

• Record Type: Journal Article
• Authors: Tian, Shuangshuang; Liu, Benli; Wang, Yingxiang; Li, Huihui; Hu, Feng; Wang, Jiahao; Zhang, Xiaoxing
• Is Part Of: Materials today communications. Volume 34(2023)
• Publication Date: 2023-03
• Subjects: HfSe2 monolayer -- Cu-doping -- First-principles -- Adsorption; Materials science -- Periodicals; 620.11
• DOI: 10.1016/j.mtcomm.2023.105400
• Languages: English
• ISSNs: 2352-4928

Abstract

Abstract: Partial discharge (PD) is a common phenomenon in the operation of air switchgear, but PD can further cause serious failures which could pose a serious threat to both personal and equipment safety. Therefore, PD need to be detected. It is a great way to monitor internal PD by detecting gas decomposition components. Metal-doped HfSe2 has good adsorption property and is considered to be a suitable material for gas sensors. In this paper, the stability of Cu-doped HfSe2 is investigated and its adsorption performance (adsorption energy, transfer electron and density of states) and sensing characteristics (sensitivity and recovery time) for some air decomposition products (O3, CO, NO and NO2 ) is calculated based on the first-principle. The result shows that there is no imaginary frequency in the vibration frequency of Cu-HfSe2 which indicates stability of Cu-HfSe2 . Meanwhile, the result of transition states analysis shows that Cu atoms do not diffuse at room temperature. Cu-HfSe2 has strong adsorption effect and sensitivity to O3, CO and NO2 . Furtherly, Cu-HfSe2 has a good recovery time for CO and NO2, which allows the sensors using this material to be recycled. Therefore, Cu-HfSe2 is considered to have application prospect for the detection of CO and NO2 . All the contents of this paper can provide the theoretical basis for the application of Cu-HfSe2 to gas sensors. Graphical Abstract: ga1