Electronic structure and binding energy relaxation of ScZr atomic alloying.

We examined the combined effect of atomic under- and hetero-coordination on the bond relaxation and electronic binding energy of Sc, Zr, and ScZr alloying using a combination of the bond-order–length–strength (BOLS) correlation and density functional theory (DFT) calculations. Observations strongly emphasize the relevance of core-level shifts as reliable X-ray photoelectron spectroscopy experimental descriptors of core–shell catalysis reactivity, along with under-coordinated atoms in bimetallic transition metal systems. The BOLS–DFT method provides enhanced catalysis reactivity and detects surface and alloy configurations, opening up the possibility to investigate more complex systems with irregularly under- and hetero-coordinated atoms. [ABSTRACT FROM AUTHOR]