DOI: 10.1002/wcms.1686 ISSN:

Understanding the prototype catalyst TiO2 surface with the help of density functional theory calculation

Ruimin Wang, Binli Wang, Abubakar Sadiq Abdullahi, Hongjun Fan
  • Materials Chemistry
  • Computational Mathematics
  • Physical and Theoretical Chemistry
  • Computer Science Applications
  • Biochemistry


Titanium dioxide (TiO2) is one of the most technologically promising oxides with a broad range of catalytic and photocatalytic activities. Theoretical modeling, especially density functional theory calculations, has been extensively carried out to understand the geometric structure, electronic structure, reactivity, and reaction mechanisms of TiO2 systems, as well as to develop new catalysts with improved performances. This review summarizes the recent theoretical progress on the well‐defined surfaces of TiO2 crystalline, and focuses on the structures, adsorptions, and reactions on the surface and at the interface. The theoretical methods and models, surface defects, surface doping, water splitting and H2 evolution, methanol conversion, CO2 reduction and CO oxidation, SOx and NOx degradation, CH4 conversion, organic pollutant degradation, CH bond activation and CC bond formation, dye sensitization, as well as the applications of TiO2 in some other fields, have been discussed in detail.

This article is categorized under:

Structure and Mechanism > Reaction Mechanisms and Catalysis

Structure and Mechanism > Computational Matmandatory approximaterials Science

Electronic Structure Theory > Density Functional Theory

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