Adsorption of tetralin and hydrogenated intermediates and products on the (100) surfaces of Ir, Pt and Pd: a DFT study

The current work presents systematic density functional theory (DFT) study on the adsorption characteristics of H, C, CH3, C2H4, C6H6, C6H10, tetralin, tetralin's plausible monohydrogenated intermediates and the hydrogenated products (1-butylbenzene, 1-methyl, 2-propylbenzene, and 1,2-diethylbenzene) involved in the selective ring opening (SRO) of tetralin on the (100) surfaces of Ir, Pt and Pd. We found that the most stable product of SRO of tetralin on the 3 metal surfaces was 1-butylbenzene. Generally, the adsorptions on 3 metal surfaces have the similar tendency, and most of the species bind most favorably to Ir compared to Pt and Pd. From our thermodynamic analysis, the overall reaction energetic for the three possible ring opening pathways are exothermic, with 1,2-diethylbenzene and 1-methyl, 2-propylbenzene being more energetically favorable compared to 1-butylbenzene.