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Stability and Electronic Properties of PtPd Nanoparticles via MD and DFT Calculations
Автор | Chepkasov, I. V. | |
Автор | Visotin, M. A. | |
Автор | Kovaleva, E. A. | |
Автор | Manakhov, A. M. | |
Автор | Baidyshev, V. S. | |
Автор | Popov, Z. I. | |
Дата внесения | 2019-07-01T07:21:32Z | |
Дата, когда ресурс стал доступен | 2019-07-01T07:21:32Z | |
Дата публикации | 2018-07 | |
Библиографическое описание | Chepkasov, I. V. Stability and Electronic Properties of PtPd Nanoparticles via MD and DFT Calculations [Текст] / I. V. Chepkasov, M. A. Visotin, E. A. Kovaleva, A. M. Manakhov, V. S. Baidyshev, Z. I. Popov // Journal of Physical Chemistry C. — 2018. — Т. 122 (№ 31). — С. 18070-18076 | |
ISSN | 19327447 | |
URI (для ссылок/цитирований) | https://pubs.acs.org/doi/10.1021/acs.jpcc.8b04177 | |
URI (для ссылок/цитирований) | https://elib.sfu-kras.ru/handle/2311/110463 | |
Описание | Текст статьи не публикуется в открытом доступе в соответствии с политикой журнала. | |
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 ∼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 ∼2.5 nm, 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. | |
Название | Stability and Electronic Properties of PtPd Nanoparticles via MD and DFT Calculations | |
Тип | Journal Article | |
Тип | Journal Article Preprint | |
Страницы | 18070-18076 | |
ГРНТИ | 29.19.22 | |
Дата обновления | 2019-07-01T07:21:32Z | |
DOI | 10.1021/acs.jpcc.8b04177 | |
Подразделение | Научно-исследовательская часть | |
Журнал | Journal of Physical Chemistry C | |
Квартиль журнала в Scopus | Q1 | |
Квартиль журнала в Web of Science | Q1 |