Computational study on the reactions of H2O2 on TiO2 anatase (101) and rutile (110) surfaces
Copyright © 2010 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 32(2011), 6 vom: 30. Apr., Seite 1065-81 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2011
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't titanium dioxide 15FIX9V2JP Hydrogen Peroxide BBX060AN9V Titanium D1JT611TNE |
| Zusammenfassung: | Copyright © 2010 Wiley Periodicals, Inc. This study investigates the adsorption and reactions of H(2)O(2) on TiO(2) anatase (101) and rutile (110) surfaces by first-principles calculations based on the density functional theory in conjunction with the projected augmented wave approach, using PW91, PBE, and revPBE functionals. Adsorption mechanisms of H(2)O(2) and its fragments on both surfaces are analyzed. It is found that H(2)O(2) , H(2)O, and HO preferentially adsorb at the Ti(5c) site, meanwhile HOO, O, and H preferentially adsorb at the (O(2c))(Ti(5c)), (Ti(5c))(2), and O(2c) sites, respectively. Potential energy profiles of the adsorption processes on both surfaces have been constructed using the nudged elastic band method. The two restructured surfaces, the 1/3 ML oxygen covered TiO(2) and the hydroxylated TiO(2), are produced with the H(2)O(2) dehydration and deoxidation, respectively. The formation of main products, H(2)O(g) and the 1/3 ML oxygen covered TiO(2) surface, is exothermic by 2.8 and 5.0 kcal/mol, requiring energy barriers of 0.8 and 1.1 kcal/mol on the rutile (110) and anatase (101) surface, respectively. The rate constants for the H(2)O(2) dehydration processes have been predicted to be 6.65 × 10(-27) T(4.38) exp(-0.14 kcal mol(-1)/RT) and 3.18 × 10(-23) T(5.60) exp(-2.92 kcal mol(-1)/RT) respectively, in units of cm(3) molecule(-1) s(-1) |
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| Beschreibung: | Date Completed 14.06.2011 Date Revised 21.11.2013 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21686 |