Next by employing density functional theory (DFT) we investigated the adsorption of the ethyl 2-cyano-2-(3-(nitromethyl)-2-oxoindolin-3-yl) (nitro-Michael adduct) on the hydrogenated Pd (111) surface. Our findings reveal that the C-N and N-O bonds of the cyano and nitro functional groups undergo bond activation and reduce the bond distance between -NO2 and -CN. Interestingly, the ester group remains inactive and is positioned away from the Pd (111) surface. Upon analysing the electronic structure, we observed that the oxygen atoms of the ester group exhibit a more negative charge, which causes repulsion on the Pd (111) surface.