An improved d-band model of the catalytic activity of magnetic transition metal surfaces.
The d-band center model of Hammer and Nørskov is widely used in understanding and predicting catalytic activity on transition metal (TM) surfaces. Here, we demonstrate that this model is inadequate for capturing the complete catalytic activity of the magnetically polarized TM surfaces and propose its generalization. We validate the generalized model through comparison of adsorption energies of the NH3molecule on the surfaces of 3d TMs (V, Cr, Mn, Fe, Co, Ni, Cu and Zn) determined with spin-polarized density functional theory (DFT)-based methods with the predictions of our model. Compared to the conventional d-band model, where the nature of the metal-adsorbate interaction is entirely determined through the energy and the occupation of the d-band center, we emphasize that for the surfaces with high spin polarization, the metal-adsorbate system can be stabilized through a competition of the spin-dependent metal-adsorbate interactions.
Indo-Korea Science and Technology Center (IKST), Bangalore, India.
Satadeep
S
Bhattacharjee
Jawaharlal Nehru Centre for Advanced Scientific Research(JNCASR), Bangalore, India.
Umesh V
UV
Waghmare
Indo-Korea Science and Technology Center (IKST), Bangalore, India.|Electronic Materials Research Center, Korea Institute of Science &Tech, Korea.
Seung-Cheol
SC
Lee