The role of atomic vacancy on water dissociation over titanium dioxide nanosheet: a density functional theory study

Sun, Chenghua, Liao, Ting, Lu, Gao Qing and Smith, Sean C. (2012) The role of atomic vacancy on water dissociation over titanium dioxide nanosheet: a density functional theory study. Journal of Physical Chemistry C, 116 3: 2477-2482. doi:10.1021/jp208951p


Author Sun, Chenghua
Liao, Ting
Lu, Gao Qing
Smith, Sean C.
Title The role of atomic vacancy on water dissociation over titanium dioxide nanosheet: a density functional theory study
Journal name Journal of Physical Chemistry C   Check publisher's open access policy
ISSN 1932-7447
1932-7455
Publication date 2012-01
Sub-type Article (original research)
DOI 10.1021/jp208951p
Volume 116
Issue 3
Start page 2477
End page 2482
Total pages 6
Place of publication Washington, DC, United States
Publisher American Chemical Society
Collection year 2013
Language eng
Abstract The interaction of water with titanium dioxide (TiO 2) nanosheets has been studied under the framework of density functional theory plus Hubbard model. Particularly, the effect of an oxygen vacancy and a titanium vacancy on the dissociation of water has been investigated. It is found that molecular adsorption is favored on perfect TiO 2 nanosheets and a titanium vacancy, while over an oxygen vacancy water prefers to dissociate spontaneously due to the strong bonding between water and unsaturated titanium and oxygen. With the formation of water-water hydrogen bonds, dissociated water can be further stabilized. The role of titanium and oxygen vacancies is further discussed from the viewpoint of electronic structure.
Keyword Augmented-Wave Method
Oxygen Vacancies
Electrochemical Properties
Manganese Oxide
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes Publication Date (Web): 5 January 2012.

 
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