Metal-Independent Correlations for Site-Specific Binding Energies of Relevant Catalytic Intermediates

Abstract

Establishing energy correlations among different metals can accelerate the discovery of efficient and cost-effective catalysts for complex reactions. Using a recently introduced coordination-based model, we can predict site-specific metal binding energies (ΔE_M) that can be used as a descriptor for chemical reactions. In this study, we have examined a range of metals including Ag, Au, Co, Cu, Ir, Ni, Os, Pd, Pt, Rh, and Ru and found linear correlations between predicted ΔE_M and adsorption energies of CH and O (ΔE_CH and ΔE_O) at various coordination environments for all the considered metals. Interestingly, all the metals correlate with one another under specific surface site coordination, indicating that different metals are interrelated in a particular coordination environment. Furthermore, we have tested and verified for PtPd- and PtIr-based alloys that they follow a similar behavior. Moreover, we have expanded the metal space by taking some early transition metals along with a few s-block metals and shown a cyclic behavior of the adsorbate binding energy (ΔE_A) versus ΔE_M. Therefore, ΔE_CH and ΔE_O can be efficiently interpolated between metals, alloys, and intermetallics based on information related to one metal only. This simplifies the process of screening new metal catalyst formulations and their reaction energies.