The Role of Corners and Edges of Platinum Nanocluster in Methanol Dehydrogenation: A DFT Study Тезисы доклада
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EuropaCat-XIII: 13th European Congress on Catalysis 27-31 авг. 2017 , Florence |
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| Сборник | 13th European Congress on Catalysis Сборник, 2017. |
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| Вых. Данные | Год: 2017, Номер статьи : P2.88, Страниц : 2 | ||||
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Информация о финансировании (1)
| 1 | Российский фонд фундаментальных исследований | 16-33-00578 |
Реферат:
In the present study, we theoretically address the intermediates of methanol dehydrogenation reaction at different sites of ideal Pt (111) surface and Pt79 nanoparticle. All electronic structure calculations were carried out using the Vienna Ab initio Simulation Package (VASP), employed the plane-wave-based projector augmented wave approach and the density functional (DF) gradientcorrected exchange-correlation functional PW91. Pt substrate was represented with two different models: periodic 2D-slab mimicking the ideal Pt (111) surface and cuboctahedral nanocluster Pt79 modeling the defect-rich surface
Библиографическая ссылка:
Laletina S.S.
, Shor E.A.
, Mamatkulov M.
, Yudanov I.V.
, Kaichev V.V.
, Bukhtiyarov V.I.
The Role of Corners and Edges of Platinum Nanocluster in Methanol Dehydrogenation: A DFT Study
В сборнике 13th European Congress on Catalysis. 2017. – C.170-171.
The Role of Corners and Edges of Platinum Nanocluster in Methanol Dehydrogenation: A DFT Study
В сборнике 13th European Congress on Catalysis. 2017. – C.170-171.
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