Effects of Zr dopants on properties of PtNi nanoparticles for ORR catalysis: A DFT modeling

Author:

Farris Riccardo1ORCID,Merinov Boris V.2ORCID,Bruix Albert1ORCID,Neyman Konstantin M.13ORCID

Affiliation:

1. Departament de Ciència de Materials i Química Física and Institut de Quimica Teòrica i Computacional, Universitat de Barcelona 1 , c/Martí i Franquès 1, 08028 Barcelona, Spain

2. Materials and Process Simulation Center, Division of Chemistry and Chemical Engineering, California Institute of Technology 2 , 1200 E. California Blvd., Pasadena, California 91125, USA

3. ICREA (Institució Catalana de Recerca i Estudis Avançats) 3 , Pg. Lluís Companys 23, 08010 Barcelona, Spain

Abstract

Pt-based alloys, such as Pt3Ni, are among the best electrocatalysts for oxygen reduction reaction (ORR) in polymer electrolyte membrane fuel cells. Doping of PtNi alloys with Zr was shown to enhance the durability of the operating ORR catalysts. Rationalizing these observations is hindered by the absence of atomic-level data for these tri-metallic materials, even when not exposed to the fuel cell operation conditions. This study aims at understanding structure–property relations in Zr-doped PtNi nanoparticles as a key to their ORR function. In particular, we calculated, using a method based on density functional theory, the most stable chemical orderings of pristine and Zr-doped Pt3Ni particles containing over 400 atoms. We thus clarify (i) preferential location and charge states of Zr atoms in the Pt3Ni NPs; (ii) effect of doping Zr atoms on the stability of the Pt skin of the Pt3Ni NPs; (iii) charge redistribution induced by Zr dopants; (iv) layer-by-layer atomic ordering in the Pt3Ni/Zr NPs with the increasing Zr content; and (v) effect of Zr atoms on the adsorption energies of O and OH species as indicators of the ORR activity.

Funder

European High Performance Computing Joint Undertaking

Spanish National Plan for Scientific and Technical Research and Innovation

Generalitat de Catalunya

European Cooperation in Science and Technology

Publisher

AIP Publishing

Reference50 articles.

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