Using a combination of density functional theory calculations and X-ray emission and absorption spectroscopy for nitrogen on Cu and Ni surfaces, a detailed picture is given of the chemisorption bond. It is suggested that the adsorption bond strength and hence the activity of transition metal surfaces as catalysts for chemical reactions can be related to certain characteristics of the surface electronic structure.
Nilsson, A., Pettersson, L. G. M., Hammer, B., Pedersen, T. B., Christensen, C. H., & Nørskov, J. K. (2005). The Electronic Structure Effect in Heterogeneous Catalysis. Catalysis Letters, 100(3-4), 111-114. https://doi.org/10.1007/s10562-004-3434-9