Density-Functional Theoretical Study on the Role of Lewis and Brønsted Acid Sites on CeO2(110) Surfaces for Nitrile Hydration

Density-Functional Theoretical Study on the Role of Lewis and Brønsted Acid Sites on CeO2(110) Surfaces for Nitrile Hydration

Hydration of cyanopyridine on CeO 2 (110) surfaces was studied using periodic DFT+U calculations. One of two adsorption modes of 2-cyanopyridine occurs with two-point interaction which causes substrate specificity. A catalytic cycle for the hydration of 2-cyanopyridine was proposed. Cooperativity of...

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Veröffentlicht in:Topics in catalysis 2014-06, Vol.57 (10-13), p.1094-1102
Hauptverfasser: Sawabe, Kyoichi, Yoshikawa, Yukio, Satsuma, Atsushi
Format: Artikel
Sprache:eng
Schlagworte:
Catalysis
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Industrial Chemistry/Chemical Engineering
OriginalPaper
Pharmacy
Physical Chemistry
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Zusammenfassung:Hydration of cyanopyridine on CeO 2 (110) surfaces was studied using periodic DFT+U calculations. One of two adsorption modes of 2-cyanopyridine occurs with two-point interaction which causes substrate specificity. A catalytic cycle for the hydration of 2-cyanopyridine was proposed. Cooperativity of Lewis and Brønsted acid sites was found to stabilize the intermediates for the hydration.
ISSN:1022-5528
1572-9028
DOI:10.1007/s11244-014-0274-8