Due to their abundant valence electrons and unique electronic properties, transition metals have garnered great interest in the search for novel materials displaying various properties, including superconductivity, catalysis and so on. XRu 2 (X: V, Mn, Fe, etc. ) compounds, which are isostructural to AlB 2 , were used as examples for which we performed extensive simulations to screen for superconductivity and possible potential catalytic activity. On this basis, we found that VRu 2 could achieve a superconducting critical temperature ( T c ) of about 13 K. Meanwhile, our simulations showed the lowest adsorption free energy of atomic hydrogen (Δ G H ) on the (0 0 1) surface of VRu 2 to be about 2 meV, indicating its almost zero free energy of hydrogen adsorption with excellent catalytic performance. In addition, the results suggested potential superconducting and catalytic properties of VXRu (X = Os, Fe). Our current results have shed light on possible applications of Ru-based AlB 2 -type intermetallic compounds and have presented a new strategy for further designing superconductors and catalysts based on transition metals.