Effects of hydrogen adsorption on the electronic and magnetic structures for variant terminations of NbRu (001) and M/NbRu (001) surfaces (M=Fe, Ni)

► Absorbed H atoms cause a decrease of the cohesive energy of NbRu β-phase system. ► Ru/NbRu (001) surface is most stable and suitable for epitaxial growth deposition. ► The adsorption of H on Ru/NbRu (001) is more energetic than on Nb/RuNb (001). ► The magnetism of the surface layer covered by H atom is decreased.