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Mechanism of H adatom improving O2 reduction reaction on Zn-modified anatase TiO2 (101) surface studied by first principle calculation

Abstract

The first principle calculations were performed to cast insight into the mechanism of the improvement of O2 reduction reaction (ORR) activity by Zn and H interstitials on anatase TiO2 (101) surface. For Zn-modified anatase TiO2 (101) surface, surface and subsurface Zn interstitials both could contribute to O2 adsorption and dissociation, but the dissociation barriers of O2 molecule are still too high, which limits the ORR activity. After a H adatom is introduced on the Zn-modified anatase TiO2 (101) surface, the highest energy barriers are greatly reduced compared with those of Zn-modified surface. Meanwhile, it is observed that the dissociation barriers decrease almost linearly with the increase of the charge difference of adsorption O2 between initial and transition state configurations. Specially, the subsurface Zn and surface H interstitials facilitate O2 dissociation and subsequent oxidation reactions, and the further frequency analysis shows that these dissociation processes are frequent even at the room temperature of 300 K. In a word, this work provides a theoretical support to design high ORR activity catalyst of TiO2 nanocrystal comparable to precious Pt catalysts.

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Publication details

The article was received on 10 Mar 2018, accepted on 02 May 2018 and first published on 03 May 2018


Article type: Paper
DOI: 10.1039/C8DT00931G
Citation: Dalton Trans., 2018, Accepted Manuscript
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    Mechanism of H adatom improving O2 reduction reaction on Zn-modified anatase TiO2 (101) surface studied by first principle calculation

    L. Liu, C. Li, M. Jiang, X. Li, X. Huang, Z. Wang and Y. Jia, Dalton Trans., 2018, Accepted Manuscript , DOI: 10.1039/C8DT00931G

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