Rational design of Nb-based alloys for hydrogen separation: A first principles study

We have investigated the effect of alloying metal elements on hydrogen solubility and mechanical integrity of Nb-based alloys, Nb15M1 (where M = Ca–Zn, Ge), using first principles-based calculations. In general, the chemical interaction between the interstitial H and metal is weakened as the alloying element is changed from an early to a late transition metal, leading to lower H solubility and higher resistance to H embrittlement. This effect becomes more pronounced when a smaller alloying element is used due to stronger elastic interaction between interstitial H and metal atoms. These finding may provide scientific basis for rational design of Nb-based hydrogen separation membranes with tailored H solubility to effectively suppress H embrittlement while maintaining excellent hydrogen permeation rate.