Proposal of new stable Ru-based intermetallics, XRu3 (X = V, Nb and Ta): Prediction of their bulk properties and their surfaces adsorption behavior and sensing properties to small gases

Saoudi A., Haddadi K., Medkour Y., Mosbah A., Reffas M., UĞUR G., ...Daha Fazla

Vacuum, cilt.213, 2023 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 213
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1016/j.vacuum.2023.112148
  • Dergi Adı: Vacuum
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Applied Science & Technology Source, Chemical Abstracts Core, Chimica, Computer & Applied Sciences, INSPEC, Metadex
  • Anahtar Kelimeler: Intermetallic, Ab, initio, Dynamical stability, Electronic structure, Fracture toughness, Hardness, Thermal properties, Adsorption, Sensing properties
  • Gazi Üniversitesi Adresli: Evet

Özet

The fundamental physical properties of VRu3, NbRu3 and TaRu3 were studied using CASTEP package. Their stabilities were confirmed by calculating the enthalpy of formation and the phonon dispersion spectra. These Ru-based intermetallics are conductors with a strong covalent bond and have demonstrated interesting thermomechanical properties: high Vickers hardness, low thermal conductivity, high fracture toughness and high melting point, making them good candidates for high-temperature application. Adsorption behavior and sensing properties of XRu3(100), XRu3(110) and XRu3(111) surfaces at H2, N2, O2, CO, NO, CO2, N2O, NO2, H2S, SO2, H2O, NH3 and CH4 have also been studied. In all cases, a physisorption interaction was found with an adsorption energy between −19 and −75 meV. The gas adsorption capacity follows the order SO2 > H2S > CH4 > CO2 > NH3 > N2O > CO > H2O > N2 > O2 > OH > H2. VRu3(111), NbR3(111) and TaRu3(110) are the most suitable adsorption surfaces. Gas recovery times have proven to be very short, on the order of a few picoseconds. Among the tested gases, CO2, H2S, SO2, NH3 and CH4 show high recovery times with VRu3(111), NbRu3(111) and TaRu3(110).