Molecular modelling aided catalyst design for PAO oils hydrofinishing

• Pd nanoparticles supported on functionalized halloysite as a catalyst for hydrofinishing of PAO. Predictive catalysis by DFT calculations to unveil the best combination between amines and palladium. Experimental mild conditions in silico choice together with excellent catalytic activity recyclability. Hydrogenation organic substrates. In an attempt move towards single metal atom catalysis, functionalization amino-based ligands, where palladium atoms are complexed, is evaluated here pathway. The effect nature aromatic amine first find one. From series ten ligands it discernible which one has most complexation capacity species, analyzing structural electronic properties. After this small exercise predictive was then synthesized characterized experimentally, addition conducting studies. Specifically, its efficiency polyalphaolefin hydrogenation investigated different process conditions. Results demonstrate that could promote at optimum loading, reaction temperature hydrogen pressure 5 wt%, 130 °C 7 bar, respectively furnish final product bromine index 55 Br/100 96 % yield.