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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chepkasov I. V., Visotin M. A., Kovaleva E. A., Manakhov A. M., Baidyshev V. S., Popov Z. I.
Заглавие : Stability and electronic properties of PtPd nanoparticles via MD and DFT calculations
Коллективы :
Russian Foundation for Basic Research (RFBR) [17-42-190308-r]; Foundation for Assistance to Small Innovative Enterprises (FASIE) [0033625, 0033639]; Ministry of Education and Science of the Russian Federation (the government contract to Siberian Federal University) [16.1455.2017/PCh]
Место публикации : J. Phys. Chem. C. - 2018. - Vol. 122, Is. 31. - P.18070-18076. - ISSN 1932-7447, DOI 10.1021/acs.jpcc.8b04177
Примечания : Cited References: 62. - The authors are grateful to Vladislav A. Kalyuzhny for the assistance with the computational resources. The research is carried out using the equipment of the shared research facilities of HPC computing resources at Lomonosov Moscow State University and resources of the Center for the Information and Computing of Novosibirsk State University. The work was supported by the Russian Foundation for Basic Research (RFBR no. 17-42-190308-r) and Foundation for Assistance to Small Innovative Enterprises (FASIE) (Project no. 0033625). E.A.K. would also like to thank the Ministry of Education and Science of the Russian Federation (the government contract to Siberian Federal University, grant no. 16.1455.2017/PCh) and the Foundation for Assistance to Small Innovative Enterprises (FASIE) (Project no. 0033639).
Предметные рубрики: OXYGEN REDUCTION REACTION
CORE-SHELL NANOPARTICLES
GAS-PHASE
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.
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