O2 dissociation on M@Pt core-shell particles for 3d, 4d, and 5d transition metals

Paul C. Jennings; Hristiyan A. Aleksandrov; Konstantin M. Neyman; Roy L. Johnston

doi:10.1021/jp511598e

O₂ dissociation on M@Pt core-shell particles for 3d, 4d, and 5d transition metals

Paul C. Jennings, Hristiyan A. Aleksandrov, Konstantin M. Neyman^*, Roy L. Johnston

^*Corresponding author for this work

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

33 Citations (Scopus)

169 Downloads (Pure)

Abstract

Density functional theory calculations are performed to investigate oxygen dissociation on 38-atom truncated octahedron platinum-based particles. This study progresses our previous work (Jennings et al. Nanoscale, 2014, 6, 1153), where it was shown that flexibility of the outer Pt shell played a crucial role in facilitating fast oxygen dissociation. In this study, the effect of forming M@Pt (M core, Pt shell) particles for a range of metal cores (M = 3d, 4d, and 5d transition metals) is considered, with respect to O<inf>2</inf> dissociation on the Pt(111) facets. We show that forming M@Pt particles with late transition metal cores results in favorable shell flexibility for very low O<inf>2</inf> dissociation barriers. Conversely, alloying with early transition metals results in a more rigid Pt shell because of dominant M-Pt interactions, which prevent lowering of the dissociation barriers.

Original language	English
Pages (from-to)	11031-11041
Number of pages	11
Journal	Journal of Physical Chemistry C
Volume	119
Issue number	20
Early online date	7 Jan 2015
DOIs	https://doi.org/10.1021/jp511598e
Publication status	Published - 21 May 2015

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Electronic, Optical and Magnetic Materials
Surfaces, Coatings and Films
Energy(all)

Access to Document

10.1021/jp511598eLicence: Creative Commons: Attribution (CC BY)

Jennings_et_al_O2_Dissociation_Journal_Physical_Chemistry_C_2015
ACS AuthorChoice - This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes. Checked November 2015
Final published version, 1.68 MBLicence: Creative Commons: Attribution (CC BY)

Cite this

@article{4b8ff958af42425c9086fb5609768ed1,

title = "O2 dissociation on M@Pt core-shell particles for 3d, 4d, and 5d transition metals",

abstract = "Density functional theory calculations are performed to investigate oxygen dissociation on 38-atom truncated octahedron platinum-based particles. This study progresses our previous work (Jennings et al. Nanoscale, 2014, 6, 1153), where it was shown that flexibility of the outer Pt shell played a crucial role in facilitating fast oxygen dissociation. In this study, the effect of forming M@Pt (M core, Pt shell) particles for a range of metal cores (M = 3d, 4d, and 5d transition metals) is considered, with respect to O2 dissociation on the Pt(111) facets. We show that forming M@Pt particles with late transition metal cores results in favorable shell flexibility for very low O2 dissociation barriers. Conversely, alloying with early transition metals results in a more rigid Pt shell because of dominant M-Pt interactions, which prevent lowering of the dissociation barriers.",

author = "Jennings, {Paul C.} and Aleksandrov, {Hristiyan A.} and Neyman, {Konstantin M.} and Johnston, {Roy L.}",

year = "2015",

month = may,

day = "21",

doi = "10.1021/jp511598e",

language = "English",

volume = "119",

pages = "11031--11041",

journal = "Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "20",

}

TY - JOUR

T1 - O2 dissociation on M@Pt core-shell particles for 3d, 4d, and 5d transition metals

AU - Jennings, Paul C.

AU - Aleksandrov, Hristiyan A.

AU - Neyman, Konstantin M.

AU - Johnston, Roy L.

PY - 2015/5/21

Y1 - 2015/5/21

N2 - Density functional theory calculations are performed to investigate oxygen dissociation on 38-atom truncated octahedron platinum-based particles. This study progresses our previous work (Jennings et al. Nanoscale, 2014, 6, 1153), where it was shown that flexibility of the outer Pt shell played a crucial role in facilitating fast oxygen dissociation. In this study, the effect of forming M@Pt (M core, Pt shell) particles for a range of metal cores (M = 3d, 4d, and 5d transition metals) is considered, with respect to O2 dissociation on the Pt(111) facets. We show that forming M@Pt particles with late transition metal cores results in favorable shell flexibility for very low O2 dissociation barriers. Conversely, alloying with early transition metals results in a more rigid Pt shell because of dominant M-Pt interactions, which prevent lowering of the dissociation barriers.

AB - Density functional theory calculations are performed to investigate oxygen dissociation on 38-atom truncated octahedron platinum-based particles. This study progresses our previous work (Jennings et al. Nanoscale, 2014, 6, 1153), where it was shown that flexibility of the outer Pt shell played a crucial role in facilitating fast oxygen dissociation. In this study, the effect of forming M@Pt (M core, Pt shell) particles for a range of metal cores (M = 3d, 4d, and 5d transition metals) is considered, with respect to O2 dissociation on the Pt(111) facets. We show that forming M@Pt particles with late transition metal cores results in favorable shell flexibility for very low O2 dissociation barriers. Conversely, alloying with early transition metals results in a more rigid Pt shell because of dominant M-Pt interactions, which prevent lowering of the dissociation barriers.

UR - http://www.scopus.com/inward/record.url?scp=84930227287&partnerID=8YFLogxK

U2 - 10.1021/jp511598e

DO - 10.1021/jp511598e

M3 - Article

AN - SCOPUS:84930227287

SN - 1932-7447

VL - 119

SP - 11031

EP - 11041

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 20

ER -