Molecular modelling aided catalyst design for PAO oils hydrofinishing

Abstract

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