Abstract
This paper focuses on theoretical research of Co-doped Fe-based oxygen carrier for CO oxidation in chemical-looping combustion (CLC) system. Density functional theory (DFT) calculations were carried out to study of interaction between CO molecules and CoO/Fe2O3cluster, it is found that dissociation of O atom through breaking of Fe-O bonds in the Fe2O3system is the key step for CO oxidation reaction, and Low-fold O atoms in Fe2O3system could more readily dissociate from external surface. Moreover, the presence of CoO in Fe2O3could decrease activation energy and reaction energy of CO/Co-Fe2O3system, hence the reaction between CO and Fe2O3is promoted.
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