.7. Computational details Density Functional Theory (DFT) calculations were carried out using the VASP5 code . The core electrons were described by pseudopotentials constructed with the projector augmented-wave (PAW) method , where Ag 5s 1 and 4d 10 , O 2s 2 and 2p 4 , Cl 3s 2 and 3p 5 , C 2s 2 and 2p 2 , and H 1s 1 are considered valence states. The exchange-correlation functional was approximated with the Perdew-Burke-Ernzerhof (PBE) functional . The cut-off energy for the plane waves is set to 400 eV, and the convergence criteria used for energy and atomic forces are 10 -4 eV and 0.02 eV Å -1 , respectively. Spin polarization was considered for all calculations, with a Γ-point sampling grid. The Ag surface was cleaved from a bulk fcc structure with an equilibrium DFT lattice parameter 4.17 Å. Our surface model uses a Ag (111)-oriented slab with four layers, a side length of 17.67 Å and hexagonal symmetry. The supercell size was selected to minimize the adsorbed molecule's periodic interactions across the periodic boundary conditions. The adsorption was simulated by DFT relaxation of a single MCPA molecule at different orientations with respect to the surface in order to assess the most favorable configuration. The adsorption energies (Eads) were computed with the following expression, including vdW interactions with the Grimme's D3 method :