Тип публикации: статья из журнала

Год издания: 2012

Идентификатор DOI: 10.1080/1539445X.2011.599713

Ключевые слова: Density functional calculations, Flexibility of zeolite frameworks, Hybrid QM/MM method, Ion exchange, Zinc cation, Embedded clusters, H-ZSM-5, Hybrid density, Hybrid QM/MM, Isolated cluster, O-center, Protonic, Zeolite structure, Zinc ions, Zinc salts, Zinc vapors, ZSM-5 zeolites, Density functional theory, O rings, Silicate minerals, Zeolites, Zinc

Аннотация: Using embedded cluster models and the hybrid density functional-molecular mechanics scheme covEPE, we studied computationally various Zn species in ZSM-5 zeolites: Zn2+, [Zn(OH)](+), [Zn(H2O)](2+), and [ZnOZn](2+). The covEPE embedding approach accounts f

Журнал: Soft Materials

Выпуск журнала: Vol. 10, Is. 1-3

Номера страниц: 216-234

• Aleksandrov Hristiyan A. (Univ Sofia, Fac Chem, BU-1126 Sofia, Bulgaria; )
• Ivanova Shor Elena A. (Russian Acad Sci, Inst Chem & Chem Technol, Krasnoyarsk, Russia; ; Siberian Fed Univ, Krasnoyarsk, Russia; )
• Shor Alexei M. (Russian Acad Sci, Inst Chem & Chem Technol, Krasnoyarsk, Russia; )
• Nasluzov Vladimir A. (Russian Acad Sci, Inst Chem & Chem Technol, Krasnoyarsk, Russia; )
• Vayssilov Georgi N. (Univ Sofia, Fac Chem, BU-1126 Sofia, Bulgaria; )
• Roesch Notker (Tech Univ Munich, Catalysis Res Ctr, D-85747 Garching, Germany; ; Tech Univ Munich, Dept Chem, D-85747 Garching, Germany)

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