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Strniša, Filip; Sagar, Vikram Tatiparthi; Djinović, Petar; Pintar, Albin; Plazl, Igor
Chemical engineering journal (Lausanne, Switzerland : 1996), 06/2021, Letnik: 413Journal Article
Experimental and theoretical modeling on low-temperature dry methane reforming over Ni-containing CeO2 rods was studied. The catalyst was characterized by means of N2 physisorption, in-situ XRD, TPR and H2 chemisorption techniques. The characterization studies revealed the distortion of CeO2 flourite structure due to the Ni incorporation. Lattice expansion (due to reduction) and contraction (due to oxidation) suggest the reversible redox nature of CeO2. Ni–O–Ce solid solution formation was evidenced by both XRD and TPR studies. H2 chemisorption study revealed that the catalyst reduction temperature plays a significant role in Ni dispersion. The catalyst showed similar activity trends in two model geometries: a between-two-plates microchannel fixed-bed reactor and a conventional fixed-bed reactor. The activity tests were conducted in the kinetic regime, where conversions of CH4 were not influenced with the gas flow rate. A lattice Boltzmann model for mixed gas flow was developed along with a boundary condition for catalytic sites. The lattice Boltzmann model was used in a multiscale simulation of the studied reaction systems and produced data that qualitatively matched the experiments. Display omitted •Ni was incorporated into CeO2 fluorite lattice to form Ni–O–Ce solid solution.•Reversible redox nature of rod-shaped CeO2 was observed in in-situ XRD examination.•A lattice Boltzmann (LB) model for gas mixtures is coupled with a macroscopic model.•Dry reforming of methane is simulated through a modified LB bounce-back boundary.•The multiscale model qualitatively reproduces the experimental results.
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