The majority of the first-principles theoretical studies are focused on the understanding the nature of interaction between the adsorbate and the d-electrons of the TM surface 11, 12, 13, 14, 15, 16. Such notable results obtained either from the first-principles simulations or experiments require a simple theoretical model to interpret. In the ferromagnetic case, only spin minority electrons take part in the bond formation, while on the antiferromagnetic surface, the bond formation is accomplished through both the minority and majority spin electrons.

Such asymmetric interaction results in weaker hydrogen-metal binding for a ferromagnetic Fe surface than for an antiferromagnetic Fe surface. Using first-principles methods, they noted that in the case of adsorption of H 2 on a ferromagnetic Fe surface, there is an asymmetry in the Fe-H 2 interaction for majority and minority spin channels. 10 showed that the reactivity of metal surfaces is dependent on their magnetic states. 9 that on metal surfaces such as Al (111), spin selection leads to a low sticking probability of O 2 molecules with a triplet spin state. The role of magnetism in heterogeneous catalysis is the subject of a recent study 4, 5, 6, 7, 8. The catalytic reactions in these materials can also be manipulated using spin, in addition to the usual parameters such as size, strain, and electrode potential.

Due to the low abundance, toxicity-related issues and high cost of 4d and 5d metals, in recent years researchers have turned to developing catalysts using cheap and abundant 3d transition metals (TMs) and their alloys or oxides 1, 2, 3.

Leer model number 772176