Unusual Strain Effect of Pt-Based L10 Face-Centered Tetragonal Core in Core/Shell Nanoparticles for Oxygen Reduction Reaction

Liu, Mingjie; Xin, Huolin; Wu, Qin

doi:10.1039/C8CP06756B

Title: Unusual Strain Effect of Pt-Based L10 Face-Centered Tetragonal Core in Core/Shell Nanoparticles for Oxygen Reduction Reaction

Journal Article · 15 February 2019 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/C8CP06756B · OSTI ID:1497382

Liu, Mingjie ^[1]; Xin, Huolin ^[1];

^[1]

Brookhaven National Lab. (BNL), Upton, NY (United States)

Here, nanoparticles with low-Pt content core and a few-layer Pt skin are attractive catalysts toward the oxygen reduction reaction (ORR) not only for its low cost, but also because its activity can be enhanced by judiciously choosing the core alloy. Achieving optimal ORR performance would require fine tuning of the core composition and structure. Previous work studying the enhancement effects has primarily focused on core alloys with a cubic structure, (i.e. disordered alloy or L12 ordered structure) which limits the tuning to composition alone. In this work, using ab initio calculations, we have systemically investigated a new class of Pt0.5M0.5 (M=V, Cr, Fe, Co, Ni and Cu) core alloy that has a face-centered tetragonal L10 intermetallic structure. We have calculated the adsorption energies of O, OH, and OOH on various Pt skins and the underlying tetragonal structured alloys, which allows us to not only predict the optimal number of pure Pt skin layers but also tune the activity of the catalysts toward the peak of the ORR volcano plot. More importantly, using adsorption energies on intermediate structures, we are able to decompose the enhancement factor into ligand, normal and shear strain effects, and reveal the significant contribution of the shear strain that is only possible with a tetragonal core but not a cubic one. Our results point to a new direction in designing tetragonal structured intermetallic core-shell nanoparticles for ORR applications.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE

Grant/Contract Number:: SC0012704

OSTI ID:: 1497382

Alternate ID(s):: OSTI ID: 1498185

Report Number(s):: BNL-211308-2019-JAAM

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 21, Issue 12; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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