Тип публикации: статья из журнала
Год издания: 2018
Идентификатор DOI: 10.1021/acs.jpcc.8b04177
Аннотация: The structural as well as electronic properties of PtPd nanoparticles (NPs) were investigated by using molecular dynamics simulations and density functional theory calculations. A wide range of NPs of different sizes (from 1.5 to 4 nm), structures (core shell, alloy, Janus), and compositions were taken into consideration. It was shown that PtPd NPs of less than similar to 2.0 nm are prone to structural transformations to icosahedral (Ih) shape, regardless of their initial structure and composition. On the other hand, for NPs of size similar to 2.5nm, the increase of temperature up to 700-900 K leads to structural changes only for compositions close to 40% Pt, which corresponds to energetic minimum for Pt@Pd NPs. The Ih form of Pd@Pt NPs with monolayer thickness of Pt on the surface appears to have the most negatively charged surface which makes this kind of NPs the best candidate for catalysis application.
Журнал: JOURNAL OF PHYSICAL CHEMISTRY C
Выпуск журнала: Vol. 122, Is. 31
Номера страниц: 18070-18076
ISSN журнала: 19327447
Место издания: WASHINGTON
Издатель: AMER CHEMICAL SOC
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