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Adsorption energy scaling relationships have now developed beyond theiroriginal form, which was more targeted towards the optimization of catalyticsites and the reduction of computational costs in simulations. The recent surgeof interest in the adsorption energy scaling relations is to explore thesurfaces beyond the transition metals (TMs) as well as reactions involvingcomplicated molecules. Breakdown of such scaling relationships leads tomotivating the discovery of novel catalysts with enhanced capabilities. In thiswork, we report our extensive study on the linear scaling relation (LSR)between oxygen (O), a group VIA element with elements of neighbouring groupssuch as: Group IIIA (Boron (B), Aluminum (Al)), IVA (Carbon (C), Silicon (Si)),VA (Nitrogen(N),phosphorus(P)) and VIIA (Florine(F)) on magnetic bimetallicsurfaces. We found that the slope is positive for only O versus N and F,remaining of the slopes are negative. The present model is based on multiplesurface descriptors, particularly spin-averaged d-band center and the surface'smagnetic moment, whereas the original scaling theory (Phys. Rev. Lett. 99,016105 (2007)) was based on a single adsorbate descriptor: adsorbate valency.

Identifying the critical surface descriptors responsible for the appearance of negative slopes in the adsorption energy scaling relationships