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.