Metal-Independent\nCorrelations for Site-Specific Binding\nEnergies of Relevant Catalytic Intermediates

Establishing energy correlations among different metals\ncan accelerate\nthe discovery of efficient and cost-effective catalysts for complex\nreactions. Using a recently introduced coordination-based model, we\ncan predict site-specific metal binding energies (Δ<i>E</i><sub>M</sub>) that can be used as a descriptor for chemical reactions.\nIn this study, we have examined a range of metals including Ag, Au,\nCo, Cu, Ir, Ni, Os, Pd, Pt, Rh, and Ru and found linear correlations\nbetween predicted Δ<i>E</i><sub>M</sub> and adsorption\nenergies of CH and O (Δ<i>E</i><sub>CH</sub> and Δ<i>E</i><sub>O</sub>) at various coordination environments for\nall the considered metals. Interestingly, all the metals correlate\nwith one another under specific surface site coordination, indicating\nthat different metals are interrelated in a particular coordination\nenvironment. Furthermore, we have tested and verified for PtPd- and\nPtIr-based alloys that they follow a similar behavior. Moreover, we\nhave expanded the metal space by taking some early transition metals\nalong with a few s-block metals and shown a cyclic behavior of the\nadsorbate binding energy (Δ<i>E</i><sub>A</sub>) versus\nΔ<i>E</i><sub>M</sub>. Therefore, Δ<i>E</i><sub>CH</sub> and Δ<i>E</i><sub>O</sub> can be efficiently\ninterpolated between metals, alloys, and intermetallics based on information\nrelated to one metal only. This simplifies the process of screening\nnew metal catalyst formulations and their reaction energies.