Combined experimental and computational study on the role of ionic liquid containing ligand in the catalytic performance of halloysite-based hydrogenation catalyst

• Published in: Journal of molecular liquids Vol. 331; p. 115740
• Main Authors: Sadjadi, Samahe, Koohestani, Fatemeh, Pareras, Gerard, Nekoomanesh-Haghighi, Mehdi, Bahri-Laleh, Naeimeh, Poater, Albert
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.06.2021
• Subjects: Catalyst; DFT calculation; Functionalization; Halloysite; Hydrogenation; Ionic liquid; DFT calculation; Functionalization; Halloysite; Hydrogenation; Catalyst; Ionic liquid
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2021.115740

Considering the importance of the role of functionalization of supporting materials with ligands in the performance of the supported catalyst, computational study was exploited to find the optimum heterocyclic ligand for the decoration of halloysite support. It was found that by using isatin and melamine the best heterocyclic ligand can be designed. Next, ionic liquid was introduced to the heterocyclic ligand and the performance of the obtained ligand towards interaction with Pd nanoparticles was investigated and compared with the ionic liquid-free ligand. Upon determining the superior activity of the ionic liquid containing ligand, the catalyst was fabricated and characterized. Then, the performance of the as-synthesized catalyst was investigated in the hydrogenation of polyalphaolefin type lubricants under very mild reaction condition (H2 pressure 6 bar and T = 130 °C). The effects of reaction variables such as hydrogen pressure, temperature and catalyst dosage on the reaction yield were studied. Moreover, using hot filtration test and reusability experiments, high recyclability of the catalyst, its stability and heterogeneous nature of catalysis were confirmed. [Display omitted] •Using DFT calculation, the optimum ligand was selected among various options.•The heterocyclic ligand was adorned with ionic liquid.•Clay was functionalized with the novel ionic liquid containing ligand and palladated.•The resultant system exhibited excellent performance for hydrogenation of lubricants.•The catalyst was recyclable, stable with low Pd leaching.