Density functional theory study on the reaction between hematite and methane during chemical looping process
文摘

Reaction of 伪-Fe2O3 and CH4 during chemical looping process was performed by DFT.

Dissociations of CH4 are the rate-determining steps with highest energy of 2.10 eV.

Production and dissociation of H2O are reversible.

CO production is more favorable than the production of CO2.

Perspectives for designing high reactivity oxygen carriers are proposed.

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