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Formation of oxygen vacancies (VO) is an important step of many catalytic reactions following the Mars van Krevelen mechanism. High rate of oxidation is associated with low energy of VO formation while high selectivity requires an optimal energy of VO formation. In the present computational study, enthalpy of VO formation (ΔHOVF) is studied in a decahedral anatase nanoparticle (TiO2)121(H2O)6 using...
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