Structure, stability, electronic and magnetic properties of monometallic Pd, Pt, and bimetallic Pd-Pt core–shell nanoparticles

Hengyue Xu; Pengfei Liu; Wenjie Zhang; Qiang Wang; Yanhui Yang

doi:10.1016/j.chemphys.2020.110953

Structure, stability, electronic and magnetic properties of monometallic Pd, Pt, and bimetallic Pd-Pt core–shell nanoparticles

Hengyue Xu, Pengfei Liu, Wenjie Zhang, Qiang Wang, Yanhui Yang

School of Chemistry and Moleculai Engineering

Nanjing Tech University

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

Abstract

The structure, stability, electronic and magnetic properties of 13-, 33- and 55-atom Pd, Pt monometallic and bimetallic core–shell nanoparticles (BCSNPs) were investigated using the density functional theory calculations. The results showed that Pt@Pd BCSNPs with a Pd surface-shell are thermodynamically more favorable than Pd@Pt with a Pt surface-shell. Interestingly, 33-atom three-shell Pd@Pt₁₂@Pd₂₀ was more stable than two-shell Pt₁₃@Pd₂₀, while two-shell Pd₁₃@Pt₂₀ was more stable than three-shell Pt@Pd₁₂@Pt₂₀. 55-atom three-shell Pd@Pt₁₂@Pd₄₂ and Pt@Pd₁₂@Pt₄₂ were more stable than two-shell Pt₁₃@Pd₄₂ and Pd₁₃@Pt₄₂. The Pd@Pt BCSNPs with Pt surface-shell exhibited a negative charge, d-band-center upshift and high chemical activity, while the Pt@Pd BCSNPs with Pd surface-shell displayed a positive charge, d-band center downshift and low chemical activity. 13- and 55-atom NPs with Pd surface-shell displayed higher total magnetic moment than those with Pt surface-shell except Pd₁₃@Pt₂₀. 33-atom NPs with Pt surface-shell afforded higher total magnetic moment than those with Pd surface-shell.

Original language	English
Article number	110953
Journal	Chemical Physics
Volume	539
DOIs	https://doi.org/10.1016/j.chemphys.2020.110953
State	Published - 1 Nov 2020

Keywords

Charge transfer
DFT calculation
Electronic and magnetic properties
Pd-Pt core–shell nanoparticle
Stability

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title = "Structure, stability, electronic and magnetic properties of monometallic Pd, Pt, and bimetallic Pd-Pt core–shell nanoparticles",

abstract = "The structure, stability, electronic and magnetic properties of 13-, 33- and 55-atom Pd, Pt monometallic and bimetallic core–shell nanoparticles (BCSNPs) were investigated using the density functional theory calculations. The results showed that Pt@Pd BCSNPs with a Pd surface-shell are thermodynamically more favorable than Pd@Pt with a Pt surface-shell. Interestingly, 33-atom three-shell Pd@Pt12@Pd20 was more stable than two-shell Pt13@Pd20, while two-shell Pd13@Pt20 was more stable than three-shell Pt@Pd12@Pt20. 55-atom three-shell Pd@Pt12@Pd42 and Pt@Pd12@Pt42 were more stable than two-shell Pt13@Pd42 and Pd13@Pt42. The Pd@Pt BCSNPs with Pt surface-shell exhibited a negative charge, d-band-center upshift and high chemical activity, while the Pt@Pd BCSNPs with Pd surface-shell displayed a positive charge, d-band center downshift and low chemical activity. 13- and 55-atom NPs with Pd surface-shell displayed higher total magnetic moment than those with Pt surface-shell except Pd13@Pt20. 33-atom NPs with Pt surface-shell afforded higher total magnetic moment than those with Pd surface-shell.",

keywords = "Charge transfer, DFT calculation, Electronic and magnetic properties, Pd-Pt core–shell nanoparticle, Stability",

author = "Hengyue Xu and Pengfei Liu and Wenjie Zhang and Qiang Wang and Yanhui Yang",

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year = "2020",

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T1 - Structure, stability, electronic and magnetic properties of monometallic Pd, Pt, and bimetallic Pd-Pt core–shell nanoparticles

AU - Xu, Hengyue

AU - Liu, Pengfei

AU - Zhang, Wenjie

AU - Wang, Qiang

AU - Yang, Yanhui

PY - 2020/11/1

Y1 - 2020/11/1

N2 - The structure, stability, electronic and magnetic properties of 13-, 33- and 55-atom Pd, Pt monometallic and bimetallic core–shell nanoparticles (BCSNPs) were investigated using the density functional theory calculations. The results showed that Pt@Pd BCSNPs with a Pd surface-shell are thermodynamically more favorable than Pd@Pt with a Pt surface-shell. Interestingly, 33-atom three-shell Pd@Pt12@Pd20 was more stable than two-shell Pt13@Pd20, while two-shell Pd13@Pt20 was more stable than three-shell Pt@Pd12@Pt20. 55-atom three-shell Pd@Pt12@Pd42 and Pt@Pd12@Pt42 were more stable than two-shell Pt13@Pd42 and Pd13@Pt42. The Pd@Pt BCSNPs with Pt surface-shell exhibited a negative charge, d-band-center upshift and high chemical activity, while the Pt@Pd BCSNPs with Pd surface-shell displayed a positive charge, d-band center downshift and low chemical activity. 13- and 55-atom NPs with Pd surface-shell displayed higher total magnetic moment than those with Pt surface-shell except Pd13@Pt20. 33-atom NPs with Pt surface-shell afforded higher total magnetic moment than those with Pd surface-shell.

AB - The structure, stability, electronic and magnetic properties of 13-, 33- and 55-atom Pd, Pt monometallic and bimetallic core–shell nanoparticles (BCSNPs) were investigated using the density functional theory calculations. The results showed that Pt@Pd BCSNPs with a Pd surface-shell are thermodynamically more favorable than Pd@Pt with a Pt surface-shell. Interestingly, 33-atom three-shell Pd@Pt12@Pd20 was more stable than two-shell Pt13@Pd20, while two-shell Pd13@Pt20 was more stable than three-shell Pt@Pd12@Pt20. 55-atom three-shell Pd@Pt12@Pd42 and Pt@Pd12@Pt42 were more stable than two-shell Pt13@Pd42 and Pd13@Pt42. The Pd@Pt BCSNPs with Pt surface-shell exhibited a negative charge, d-band-center upshift and high chemical activity, while the Pt@Pd BCSNPs with Pd surface-shell displayed a positive charge, d-band center downshift and low chemical activity. 13- and 55-atom NPs with Pd surface-shell displayed higher total magnetic moment than those with Pt surface-shell except Pd13@Pt20. 33-atom NPs with Pt surface-shell afforded higher total magnetic moment than those with Pd surface-shell.

KW - Charge transfer

KW - DFT calculation

KW - Electronic and magnetic properties

KW - Pd-Pt core–shell nanoparticle

KW - Stability

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M3 - 文章

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JO - Chemical Physics

JF - Chemical Physics

M1 - 110953

ER -

Structure, stability, electronic and magnetic properties of monometallic Pd, Pt, and bimetallic Pd-Pt core–shell nanoparticles

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