The Role of Corners and Edges of Platinum Nanocluster in Methanol Dehydrogenation: A DFT Study | Sciact - CRIS-system of Boreskov Institute of Catalysis

The Role of Corners and Edges of Platinum Nanocluster in Methanol Dehydrogenation: A DFT Study Conference Abstracts

Conference

EuropaCat-XIII: 13th European Congress on Catalysis
27-31 Aug 2017 , Florence

Source

13th European Congress on Catalysis
Compilation, 2017.

Output data

Year: 2017, Article number : P2.88, Pages count : 2

Authors

Laletina S.S. ¹ , Shor E.A. ¹ , Mamatkulov M. ² , Yudanov I.V. ² , Kaichev V.V. ² , Bukhtiyarov V.I. ²

Affiliations

1	Institute of Chemistry and Chemical Technology SB RAS, Federal Research Center «Krasnoyarsk Science Center SB RAS», Krasnoyarsk, 660036, Russia
2	Boreskov Institute of Catalysis SB RAS, Novosibirsk, 630090, Russia

Funding (1)

Russian Foundation for Basic Research

16-33-00578

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

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
In compilation 13th European Congress on Catalysis. 2017. – C.170-171.

No identifiers

Пока нет цитирований