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A periodic DFT study of water and ammonia adsorption on anatase TiO2 (001) slab
Date
2010-06-15
Author
Erdogan, Rezan
Ozbek, Olus
Önal, Işık
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Water and ammonia adsorption mechanisms on anatase TiO2 (001) slab surface are investigated by means of periodic DFT approach. Molecular and dissociative adsorption energies for water are calculated to be -15 kcal/mol and -32 kcal/mol, respectively. Similarly, molecular and dissociative adsorption energies of ammonia on the same surface are found as 25 kcal/mol and 20 kcal/mol. A reverse result in this order is reached for the previous case of ONIOM cluster study (23 kcal/mol and 37 kcal/mol, respectively). The vibration frequency values are computed for the optimized geometries of adsorbed water and ammonia molecules on anatase TiO2 (001) slab surface and compared with the values reported in the literature.
Subject Keywords
Ammonia adsorption
,
Water
,
Anatase
,
DFT
URI
https://hdl.handle.net/11511/30771
Journal
SURFACE SCIENCE
DOI
https://doi.org/10.1016/j.susc.2010.03.016
Collections
Graduate School of Natural and Applied Sciences, Article
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An ONIOM and DFT Study of Water and Ammonia Adsorption on Anatase TiO2 (001) Cluster
Erdogan, Rezan; Önal, Işık (2011-08-05)
Density functional theory (DFT) calculations at ONIOM DFT B3LYP/6-31G**-MD/UFF level are employed to study molecular and dissociative water and ammonia adsorption on anatase TiO2 (001) surface represented by partially relaxed Ti20O35 ONIOM cluster. DFT calculations indicate that water molecule is dissociated on anatase TiO2 (001) surface by a nonactivated process with an exothermic relative energy difference of 58.12 kcal/mol. Dissociation of ammonia molecule on the same surface is energetically more favora...
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R. Erdogan, O. Ozbek, and I. Önal, “A periodic DFT study of water and ammonia adsorption on anatase TiO2 (001) slab,”
SURFACE SCIENCE
, pp. 1029–1033, 2010, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/30771.