On the Energy Contributions Driving Pyridine Adsorption on Silver and Gold Nanoparticles

Understanding molecule-nanoparticle interactions is essential for theoretically describing the adsorption process. Here, we employ Kohn-Sham Fragment Energy Decomposition Analysis (KS-FEDA) to dissect the physical components driving pyridine adsorption on silver and gold nanoparticles. KS-FEDA is rooted in Density Functional Theory (DFT) and partitions the total energy into fragment-localized contributions, providing a rigorous decomposition into electrostatics, exchange-repulsion, polarization, dispersion, and exchange-repulsion terms. This framework offers a chemically intuitive interpretation of molecule-metal bonding at the DFT level, and for analyzing and parameterizing interactions at metal-molecule interfaces. The results highlight the relevant role of electrostatics and induction at localized sites and of dispersion over extended facets.