Abstract
In this paper, we systematically study the adsorption behavior of H2O and toluene on the naked and Ni-decorated surface of supports including Al2O3, MgO, CeO2, ZrO2 and MgAl2O4, and explore the synergistic effect between Ni and the support on the dissociation of H2O and toluene using density functional theory. The results show that H2O is most easily adsorbed on Al2O3(110), followed by MgAl2O4 (111), while the toluene is most easily adsorbed on MgAl2O4(111). Besides, MgAl2O4(111) holds perfect bonding capacity with Ni. The adsorption of H2O on Ni-MgAl2O4(111) is dissociative adsorption, and the dissociation barrier of toluene on Ni-MgAl2O4(111) is lowest, which is only 1.0 kcal/mol. The above characteristics demonstrate that MgAl2O4 is expected to be the perfect toluene steam reforming support comparing to other supports, and Ni-MgAl2O4 can show perfect catalyst activity and stability during toluene steam reforming reaction.
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