Abstract: With the purpose to investigate the smallest anatase nanoparticles we created models of such nanoparticles with size starting from a single elementary cell and up to 3 nm exposing (001), (010) and (101) facets and containing various amounts of chemisorbed water molecules. The title question is solved using XRD patterns of the nanoparticles. Electronic and structural properties as well as their adsorption behavior is studied with the help of DFT and modern semiempirical methods. It is clearly demonstrated that there is a minimal size of nanoparticles in order for them to show crystallinity measured with XRD and EXAFS. The structure of small nanoparticles is very sensitive to the composition of their surface and distribution of hydroxyl groups over it. The crystalline core - amorphous shell structure is typical and agrees well to the experimental data. Even for ideal anatase NP, there is a strong inherent surface heterogeneity.

Cite: Yatsenko D.A. , Tsybulya S.V. , Vorontsov A.V.
How Small Catalyst Crystallites Can Be: The Case of Anatase
In compilation EuropaCat XII. Catalysis: Balancing the use of fossil and renewable resources. XII European Congress on Catalysis, Kazan (Russia), 30 August - 4 September, 2015 : Book of Abstracts. – BIC SB RAS., 2015. – C.245. – ISBN 978-5-906376-10-7. РИНЦ

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26458303

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