A DFT-based Analysis on H<sub>2</sub>O Molecule Adsorption and Dissociation on the Rutile TiO<sub>2</sub> (110) and (100) Surfaces
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- ASPERA Susan Meñez
- Department of Precision Science & Technology and Applied Physics, Osaka University
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- ADACHI Shunsuke
- Department of Precision Science & Technology and Applied Physics, Osaka University
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- KASAI Hideaki
- Department of Precision Science & Technology and Applied Physics, Osaka University
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- KUNCORO Handoko Setyo
- Department of Precision Science & Technology and Applied Physics, Osaka University Laboratory of Computational Materials Design, Research Group of Engineering Physics
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- DIPOJONO Hermawan Kresno
- Laboratory of Computational Materials Design, Research Group of Engineering Physics
Bibliographic Information
- Other Title
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- A DFT-based Analysis on H₂O Molecule Adsorption and Dissociation on the Rutile TiO₂ (110) and (100) Surfaces
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Abstract
As part of the growing number of researches that contribute to the development of photocatalysis on TiO2 that attests to its relevance in the future of alternative energy source, we present a comparative study on H2O molecular and dissociative adsorption on rutile TiO2 (110)−(1×1) and (100)−(1×1) surfaces using density functional theory (DFT)-based analysis. Here, we show that the H2O molecule is more stably adsorbed molecularly on the TiO2 (100)−(1×1) surface than on the (110)−(1×1) surface and that density of states (DOS) analysis on the system attributes this to the interacting Ti atom's higher number of states below the Fermi level for the TiO2 (100)−(1×1) surface compared with the (110)−(1×1) surface. Furthermore, dissociation, which entails formation of OH bonds on the surface, is more favorable on the TiO2 (100)−(1×1) than that on the TiO2 (110)−(1×1) surfaces as indicated by a smaller activation barrier on the analyzed dissociation path and a more stable dissociated state. These findings are relevant in considering the TiO2 (100) surface in photocatalytic reactions which is shown to have good active sites for H2O molecule interaction in terms of adsorption and dissociation.<br>
Journal
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- Journal of the Vacuum Society of Japan
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Journal of the Vacuum Society of Japan 55 (7), 341-348, 2012
The Vacuum Society of Japan
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Details 詳細情報について
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- CRID
- 1390282680271396992
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- NII Article ID
- 130004512905
- 10030807181
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- NII Book ID
- AA12298652
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- BIBCODE
- 2012JVSJ...55..341A
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- COI
- 1:CAS:528:DC%2BC38XhsFWht7rN
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- ISSN
- 18824749
- 18822398
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- NDL BIB ID
- 023902810
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- Text Lang
- en
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- Data Source
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- JaLC
- NDL
- Crossref
- CiNii Articles
- KAKEN
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- Abstract License Flag
- Disallowed