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CO adsorption, oxidation and carbonate formation mechanisms on Fe3O4 surfaces

Abstract

By means of density functional theory calculations that account for the on-site Coulomb interaction via a Hubbard term (DFT+U), we systematically investigated the CO adsorption on the Fe3O4 surfaces at different coverage. It has been found that more than one CO can coadsorb on one surface iron atom on both Fetet1 and Feoct2 terminations of Fe3O4(111). The uncap oxygen atom is the active site for CO oxidation on both Fetet1 and Feoct2 terminations of Fe3O4(111). For Fe3O4(110), two CO prefer to coadsorb on one surface iron atom on A layer; CO prefers to adsorb at the bridge site of the surface octahedral iron atoms at low coverage, while CO prefers to adsorb at the surface tetrahedral iron atom at high coverage on B layer. It has been found that the surface oxygen atom which is not coordinated tetrahedral iron atom is the active site for CO oxidation on B termination of Fe3O4(001). On the Fe3O4 surfaces, formation of carbonate has been found to be very stable thermodynamically which agrees well with experiment. The adsorption mechanism has been analyzed on the basis of projected density of states (PDOS).

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Publication details

The article was received on 27 Apr 2017, accepted on 15 Jun 2017 and first published on 15 Jun 2017


Article type: Paper
DOI: 10.1039/C7CP02760E
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    CO adsorption, oxidation and carbonate formation mechanisms on Fe3O4 surfaces

    X. Yu, X. Zhang, L. Jin and G. Feng, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP02760E

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