  The enthalpies of solution of H in Zr binary intermetallic compounds formed
with Cu, Cr, Fe, Mo, Ni, Nb, Sn and V were calculated by means of density
functional theory simulations and compared to that of H in {\alpha}-Zr. It is
predicted that all Zr-rich phases (formed with Cu, Fe, Ni and Sn), and those
phases formed with Nb and V, offer lower energy, more stable sites for H than
{\alpha}-Zr. Conversely, Mo and Cr containing phases do not provide
preferential solution sites for H. In all cases the most stable site for H are
those that offer the highest coordination fraction of Zr atoms. Often these are
four Zr tetrahedra but not always. Implications with respect to H-trapping
properties of commonly observed ternary phases such as Zr(Cr,Fe)2, Zr2(Fe,Ni)
and Zr(Nb,Fe)2 are also discussed.
