Electronic Structure and Phase Stability of PdPt Nanoparticles

Takayoshi Ishimoto, Michihisa Koyama

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

To understand the origin of the physicochemical nature of bimetallic PdPt nanoparticles, we theoretically investigated the phase stability and electronic structure employing the PdPt nanoparticles models consisting of 711 atoms (ca. 3 nm). For the Pd-Pt core-shell nanoparticle, the PdPt solid-solution phase was found to be a thermodynamically stable phase in the nanoparticle as the result of difference in surface energy of Pd and Pt nanoparticles and configurational entropy effect, while it is well known that the Pd and Pt are the immiscible combination in the bulk phase. The electronic structure of nanoparticles is conducted to find that the electron transfer occurs locally within surface and subsurface layers. In addition, the electron transfer from Pd to Pt at the interfacial layers in core-shell nanoparticles is observed, which leads to unique geometrical and electronic structure changes. Our results show a clue for the tunability of the electronic structure of nanoparticles by controlling the arrangement in the nanoparticles.

Original languageEnglish
Pages (from-to)736-740
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume7
Issue number5
DOIs
Publication statusPublished - Mar 3 2016

Fingerprint

Phase stability
Electronic structure
Nanoparticles
electronic structure
nanoparticles
electron transfer
Electrons
Interfacial energy
surface energy
Solid solutions
surface layers
solid solutions
Entropy
entropy
Atoms

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physical and Theoretical Chemistry

Cite this

Electronic Structure and Phase Stability of PdPt Nanoparticles. / Ishimoto, Takayoshi; Koyama, Michihisa.

In: Journal of Physical Chemistry Letters, Vol. 7, No. 5, 03.03.2016, p. 736-740.

Research output: Contribution to journalArticle

Ishimoto, Takayoshi ; Koyama, Michihisa. / Electronic Structure and Phase Stability of PdPt Nanoparticles. In: Journal of Physical Chemistry Letters. 2016 ; Vol. 7, No. 5. pp. 736-740.
@article{e21103c5338b409a979567c0a8435324,
title = "Electronic Structure and Phase Stability of PdPt Nanoparticles",
abstract = "To understand the origin of the physicochemical nature of bimetallic PdPt nanoparticles, we theoretically investigated the phase stability and electronic structure employing the PdPt nanoparticles models consisting of 711 atoms (ca. 3 nm). For the Pd-Pt core-shell nanoparticle, the PdPt solid-solution phase was found to be a thermodynamically stable phase in the nanoparticle as the result of difference in surface energy of Pd and Pt nanoparticles and configurational entropy effect, while it is well known that the Pd and Pt are the immiscible combination in the bulk phase. The electronic structure of nanoparticles is conducted to find that the electron transfer occurs locally within surface and subsurface layers. In addition, the electron transfer from Pd to Pt at the interfacial layers in core-shell nanoparticles is observed, which leads to unique geometrical and electronic structure changes. Our results show a clue for the tunability of the electronic structure of nanoparticles by controlling the arrangement in the nanoparticles.",
author = "Takayoshi Ishimoto and Michihisa Koyama",
year = "2016",
month = "3",
day = "3",
doi = "10.1021/acs.jpclett.5b02753",
language = "English",
volume = "7",
pages = "736--740",
journal = "Journal of Physical Chemistry Letters",
issn = "1948-7185",
publisher = "American Chemical Society",
number = "5",

}

TY - JOUR

T1 - Electronic Structure and Phase Stability of PdPt Nanoparticles

AU - Ishimoto, Takayoshi

AU - Koyama, Michihisa

PY - 2016/3/3

Y1 - 2016/3/3

N2 - To understand the origin of the physicochemical nature of bimetallic PdPt nanoparticles, we theoretically investigated the phase stability and electronic structure employing the PdPt nanoparticles models consisting of 711 atoms (ca. 3 nm). For the Pd-Pt core-shell nanoparticle, the PdPt solid-solution phase was found to be a thermodynamically stable phase in the nanoparticle as the result of difference in surface energy of Pd and Pt nanoparticles and configurational entropy effect, while it is well known that the Pd and Pt are the immiscible combination in the bulk phase. The electronic structure of nanoparticles is conducted to find that the electron transfer occurs locally within surface and subsurface layers. In addition, the electron transfer from Pd to Pt at the interfacial layers in core-shell nanoparticles is observed, which leads to unique geometrical and electronic structure changes. Our results show a clue for the tunability of the electronic structure of nanoparticles by controlling the arrangement in the nanoparticles.

AB - To understand the origin of the physicochemical nature of bimetallic PdPt nanoparticles, we theoretically investigated the phase stability and electronic structure employing the PdPt nanoparticles models consisting of 711 atoms (ca. 3 nm). For the Pd-Pt core-shell nanoparticle, the PdPt solid-solution phase was found to be a thermodynamically stable phase in the nanoparticle as the result of difference in surface energy of Pd and Pt nanoparticles and configurational entropy effect, while it is well known that the Pd and Pt are the immiscible combination in the bulk phase. The electronic structure of nanoparticles is conducted to find that the electron transfer occurs locally within surface and subsurface layers. In addition, the electron transfer from Pd to Pt at the interfacial layers in core-shell nanoparticles is observed, which leads to unique geometrical and electronic structure changes. Our results show a clue for the tunability of the electronic structure of nanoparticles by controlling the arrangement in the nanoparticles.

UR - http://www.scopus.com/inward/record.url?scp=84960153874&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84960153874&partnerID=8YFLogxK

U2 - 10.1021/acs.jpclett.5b02753

DO - 10.1021/acs.jpclett.5b02753

M3 - Article

AN - SCOPUS:84960153874

VL - 7

SP - 736

EP - 740

JO - Journal of Physical Chemistry Letters

JF - Journal of Physical Chemistry Letters

SN - 1948-7185

IS - 5

ER -