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 me

SUBMITTER: Mandal SC 

PROVIDER: S-EPMC11672124 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature