A quantum chemical study on the chemical environment of water molecules adsorbed on the anatase surface

  • O. SmirnovaEmail author
  • A. Grebenyuk
  • V. Lobanov
Original Article


The spatial structure and electronic structure of oxygen defect and nitrogen impurity centers of anatase and their manifestation in water adsorption, O1s XPS spectra were analyzed. The role of various forms of adsorbed water on anatase surface is considered. The results of experimental studies are compared with the properties of molecular models for the bulk and surface of titanium dioxide studied by the quantum chemical density functional theory method.


Anatase Oxygen defect Nitrogen impurity Water adsorption XPS spectra Quantum chemical density functional theory (DFT) method Cluster models 


Compliance with ethical standards

Conflict of interest

On behalf of all authors, the corresponding author states that there is no conflict of interest.


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Copyright information

© King Abdulaziz City for Science and Technology 2019

Authors and Affiliations

  1. 1.Chuiko Institute of Surface ChemistryNational Academy of Sciences of UkraineKievUkraine

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