Activation of water on the TiO2 (110) surface: The case of Ti adatoms

Description:

Article on the activation of water on the TiO2 (110) surface.

Creator(s):
Creation Date: February 8, 2012
Partner(s):
UNT College of Arts and Sciences
Collection(s):
UNT Scholarly Works
Usage:
Total Uses: 111
Past 30 days: 8
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Creator (Author):
Miao, Meng

Zhejiang University

Creator (Author):
Liu, Yingchun

Zhejiang University

Creator (Author):
Wang, Qi

Zhejiang University

Creator (Author):
Wu, Tao

Zhejiang University

Creator (Author):
Huang, Liping

Rensselaer Polytechnic Institute

Creator (Author):
Gubbins, Keith E.

North Carolina State University

Creator (Author):
Buongiorno Nardelli, Marco

North Carolina State University; Oak Ridge National Laboratory

Publisher Info:
Place of Publication: [College Park, Maryland]
Date(s):
  • Creation: February 8, 2012
Description:

Article on the activation of water on the TiO2 (110) surface.

Degree:
Department: Physics
Department: Chemistry
Note:

Copyright 2012 American Institute of Physics. The following article appeared in the Journal of Chemical Physics 136, 064703. http://dx.doi.org/10.1063/1.3682781

Note:

Abstract: Using first-principles calculations we have studied the reactions of water over Ti adatoms on the (110) surface of rutile TiO2. Our results provide fundamental insights into the microscopic mechanisms that drive this reaction at the atomic level and assess the possibility of using this system to activate the water dissociation reaction. In particular, we show that a single water molecule dissociates exothermically with a small energy barrier of 0.17 eV. After dissociation, both H⁺ and OH⁻ ions bind strongly to the Ti adatom, which serves as an effective reactive center on the TiO2 surface. Finally, clustering of Ti adatoms does not improve the redox activity of the system and results in a slightly higher energy barrier for water dissociation.

Physical Description:

5 p.

Language(s):
Subject(s):
Keyword(s): ab initio calculations | atomic clusters | dissociation | oxidation | titanium
Source: Journal of Chemical Physics, 2012, College Park: American Institute of Physics
Partner:
UNT College of Arts and Sciences
Collection:
UNT Scholarly Works
Identifier:
  • DOI: 10.1063/1.3682781
  • ARK: ark:/67531/metadc132989
Resource Type: Article
Format: Text
Rights:
Access: Public
Citation:
Publication Title: Journal of Chemical Physics
Volume: 136
Issue: 6
Peer Reviewed: Yes