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- Title
Arrangement of acid sites on the surfaces of anatase titanium dioxide nanoparticles according to cluster models.
- Authors
Vorontsov, A.; Tsydenov, D.
- Abstract
Computer-implemented cluster models have been devised for ∼2-nm anatase nanoparticles with exposed (001) and (100) faces. The Lewis acid sites occurring in these faces have been characterized by calculating the enthalpy of CO adsorption. In the TiO and TiOH clusters, the corner oxygen atoms compensating the electric charge are bound to titanium atoms by double bonds with a length of approximately 1.7 Å, which is in agreement with experimental data. The average enthalpy of CO adsorption on the (001) and (100) faces at a zero coverage is −87.62 and −135.31 kJ/mol, respectively. The deviation from the average value is 20.2 and 8.8%, respectively. The average enthalpy of CO adsorption for the TiO cluster is −129.40 kJ/mol, and that for the TiOH cluster is −119.79 kJ/mol.
- Subjects
SURFACE chemistry; TITANIUM dioxide nanoparticles; LEWIS acids; CARBON monoxide; ADSORPTION (Chemistry); CHEMICAL bonds; ENTHALPY
- Publication
Kinetics & Catalysis, 2014, Vol 55, Issue 4, p409
- ISSN
0023-1584
- Publication type
Article
- DOI
10.1134/S0023158414040156