Stability and Electronic Properties of PtPd Nanoparticles via MD and DFT Calculations

Описание

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 shПоказать полностьюown 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.

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Издание

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

Авторы

  • Chepkasov I.V. (Katanov Khakas State Univ, 90 Lenin Pr, Abakan 655017, Russia)
  • Visotin M.A. (Kirensky Inst Phys, 50-38 Akademgorodok, Krasnoyarsk 660036, Russia)
  • Kovaleva E.A. (Siberian Fed Univ, 79 Svobodny Pr, Krasnoyarsk 660041, Russia)
  • Manakhov A.M. (Natl Univ Sci & Technol MISiS, 4 Leninskiy Pr, Moscow 119049, Russia)
  • Baidyshev V.S. (Katanov Khakas State Univ, 90 Lenin Pr, Abakan 655017, Russia)
  • Popov Z.I. (Natl Univ Sci & Technol MISiS, 4 Leninskiy Pr, Moscow 119049, Russia)

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