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

Chepkasov, I. V.; Visotin, M. A.; Kovaleva, E. A.; Manakhov, A. M.; Baidyshev, V. S.; Popov, Z. I. Source: JOURNAL OF PHYSICAL CHEMISTRY C, 122 (31):18070-18076; 10.1021/acs.jpcc.8b04177 AUG 9 2018

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.