Theoretical study of the structure and reactivity descriptors of CunM (MNi, Pd, Pt; n = 1-4) bimetallic nanoparticles supported on MgO(001)

► The nucleation energy and chemical reactivity present odd-even oscillations. ► The chemical reactivity depends on the atom that is directly above the vacancy. ► The presence of the underlying substrate influences the reactivity site nature.