Microstructure, catalytic activity, magnetic and electronic properties of Ni3Al, Ni3Ga and Ni3Sn melt spun intermetallics from experimental and DFT computational standpoints
Abstrakt
Structural and catalytic properties of as melt spun Ni3X (Xdouble bondAl, Sn, Ga) ribbons have been studied experimentally and theoretically by density functional theory calculations. All the ribbons show mostly single phase microstructures. The Ni3Ga and Ni3Al show weak magnetic behavior, whereas the Ni3Sn appears paramagnetic. The ribbons in a monolithic state are found catalytically active for semi hydrogenation of phenylacetylene. The highest conversion rate is demonstrated by the Ni3Sn ribbons. In consistence with experimental results calculated density of states (DOS) diagrams, with GGA and HSE approximations, are representative for magnetic weak-magnetic behavior, respectively. Also, the XAS, and XMCD properties have been studied. The thermodynamic phase diagram indicates that all these compounds are thermodynamically stable, yet the Ni3Al, and Ni3Ga show more stability than Ni3Sn, thus showing prospects for catalytic applications.
