Computational discovery of metal oxides for chemical looping hydrogen production
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Oxygen production by means of air separation through redox cycle reactions of Sr 1–x Ca x FeO 3-δ perovskite particles is examined numerically in the context of modular large-scale units. Fixed-bed, multicomponent reactor designs allowing for the recovery of the energy released by the exothermic oxidation (or adsorption) to enhance the endothermic reduction (or desorption) of the perovskite material are considered and compared against a baseline cylindrical packed bed. Numerically, the gas–solid reacting system is approximated as a single-phase reacting gas flow through a porous medium of constant porosity. The redox kinetics account for the oxygen nonstoichiometry of the perovskite, which exhibits a dependence on the temperature and the oxygen partial pressure, in order to describe some mechanisms of the oxygen vacancies. Results show that the spontaneous release of the oxygen from the lattice arrangements, through the thermal management of the heat of the oxidation reaction from the geometrical design of the reactors, can be enhanced up to 4% with respect to the baseline oxygen production of 0.201 g O 2 ·h –1 ·g perovskite –1 with the cylindrical packed bed, in the condition of operations in this work, at 500 °C. Sensitivity to the operation temperature showed that the oxygen production is greatly enhanced by approximately 30% with the increase of the temperature from 500 to 550 °C. We report this result is consistent with experimental observations of faster release of the oxygen from the lattice arrangements of this perovskite at 550 °C.
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Presented at 2020 International Pittsburgh Coal Conference, Pittsburgh, PA (virtual), September 8-11, 2020
TMS 2021 Annual Meeting & Exhibition, Virtual, March 15-18, 2021
This study developed Cu-Fe oxygen carriers with an inert support of SiO2 and ZrO2 for high temperature coal CLC. Reactivities of the OCs with coal char and their CO2 conversion efficiency were tested at 950 and 1050oC in multiple-cycle tests under a CO2 gas environment.
APS March Meeting 2022, Virtual, March 13-18, 2022
PhD Dissertation
Abstract not provided.