Effect of Al and Mn substitutions on hydrogen activation performances of La-Ni-Al-Mn alloy.

To interpret the effect of Al and Mn substitutions on activation performances of La-Ni-Al-Mn alloy, the initial activation curve has been measured, which shows that the incubation time of activation is prolonged with the increase of Al content in alloy, while shortened duo to Mn substitution. Further, the first-principles calculations are employed. We find that (1) (100)/(010) surface of LaNi5 is the most stable and its stability can be improved by Al substitution for Ni while decreased by Mn substitution; (2) the preferential hydrogen adsorption sites are the hole and Ni (or Mn)-top sites; (3) Al and Mn substitutions can increase the hydrogen adsorption stability, but Al doping decreases the number of available sites, therefore retarding activation, while Mn doping guarantees the number of available sites, making activation easier; (4) H bonds covalently with neighbor Ni (or Mn) and ionically with La, together determining the stability of hydrogen adsorption.