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In the world of chemical catalysis and with the importance of being especially in the petrochemical industry, hydrogenation reactions play a central role. Within this framework, the hydrogenation of polyalphaolefins (PAOs) is receiving increasing attention. In this work, for the sake of efficiency and to furnish an efficient support for the immobilization of Pd nanoparticles, a new catalyst containing the 1,3‐diaminopropane (DAP) diamine for the decoration of the halloysite (HNT) outer surface is used. The resulting catalytic system exhibited high activity in the hydrogenation of PAOs and high catalyst recyclability since it could be used for several reaction runs, with no appreciable loss of the catalytic activity and Pd leaching. In addition, the nature of the heterogeneous catalysis was demonstrated by a hot filtration test. Density functional theory (DFT) calculations not only unveil the reaction mechanism, in which the rate determining step was determined mechanistically, but also confirm the best location of the palladium nanoparticles, placed between the diamino ligands in the halloysite surface. Furthermore, the computational simulations rationalize why experimentally the catalytic process requires hydrogen pressure of 7 bar and temperature of 130°C to reach high yield.

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