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

• Published in: JACS Au 2024-12, Vol.4 (12), p.4790-4798
• Main Authors: Mandal, Shyama Charan, Abild-Pedersen, Frank
• Format: Article
• Language: English
• ISSN: 2691-3704; 2691-3704
• DOI: 10.1021/jacsau.4c00759

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.