Reaction of 伪-Fe2O3 and CH4 during chemical looping process was performed by DFT.
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Dissociations of CH4 are the rate-determining steps with highest energy of 2.10 eV.
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Production and dissociation of H2O are reversible.
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CO production is more favorable than the production of CO2.
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Perspectives for designing high reactivity oxygen carriers are proposed.
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