Furthermore, we investigate interaction between (3Aa) and hydrogenated Pd (111) (referred as H2@Pd (111) henceforth). ESI-Figure shows the top and side views of the Pd (111) surface with an optimized structure of 3Aa. Since 3Aa has multiple functional groups, we studied five distinct orientations of 3Aa: (a) ester group in the vicinity of the surface, (b) both ester and cyano, groups in the proximity of the surface, (c) cyano group and bulky cyclic ring facing the surface, (d) nitro group along with the bulky cyclic ring positioned towards the surface, and (e) only NO2 group facing the surface. The initial configurations of these orientations are depicted in the ESI Figure ). Optimized configurations are shown in Figure ) along with the respective adsorption energies. Upon optimization, we observed three primary outcomes across all cases: