Abstract
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).
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