An ONIOM and DFT Study of Water Adsorption on Rutile TiO2 (110) Cluster

作者：Erdogan Rezan; Fellah Mehmet Ferdi; Onal Isik^*

来源：International Journal of Quantum Chemistry, 2011, 111(1): 174-181.

DOI：10.1002/qua.22400

• DFT
• ONIOM
• rutile
• water adsorption

Density functional theory (DFT) calculations performed at ONIOM DFT B3LYP/6-31G**-MD/UFF level are employed to study molecular and dissociative water adsorption on rutile TiO2 (110) surface represented by partially relaxed Ti25O37 ONIOM cluster. DFT calculations indicate that dissociative water adsorption is not favorable because of high activation barrier (23.2 kcal/mol). The adsorption energy and vibration frequency of both molecularly and dissociatively adsorbed water molecule on rutile TiO2 (110) surface compare well with the values reported in the literature.

• 出版日期2011-1