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The d-band center model of Hammer and N{\o}rskov is widely used inunderstanding and predicting catalytic activity on transition metal (TM)surfaces. Here, we demonstrate that this model is inadequate for capturing thecomplete catalytic activity of the magnetically polarized TM surfaces andpropose its generalization. We validate the generalized model throughcomparison of adsorption energies of the NH$_3$ molecule on the surfaces of 3dTMs (V, Cr, Mn, Fe, Co, Ni, Cu and Zn) determined with spin-polarized densityfunctional theory (DFT)-based methods with the predictions of our model.Compared to the conventional d-band model, where the nature of themetal-adsorbate interaction is entirely determined through the energy and theoccupation of the d-band center, we emphasize that for the surfaces with highspin polarization, the metal-adsorbate system can be stabilized through acompetition of the spin-dependent metal-adsorbate interactions.

An improved d-band model of the catalytic activity of magnetic transition metal surfaces