Thus, one should focus on designing new catalysts of which ∆GN* lies between Pt and Cu. One approach to achieve this goal is to alloy metals with opposite N-affinities . To validate this design strategy, we modeled (111) surface of various AB3 alloys and calculated their ∆GNHNH* and ∆GN*, where A (=Pt, Pd, Ir, Ni, Rh) has stronger N-affinity than B (Ag, Au, Cu) (Figure , Table ). Among 15 alloy combinations, 8 alloys (IrAu3, RhAg3, NiCu3, RhAu3, PtCu3, NiAg3, PdCu3 and NiAu3) are predicted to have larger TOF compared to their constituent metals and Pt.