Title: Segregation of cobalt from PtCo nanoparticles: the case of Au doping and core AuCo alloying - data

Farkas B, de Leeuw NH (2020). Segregation of cobalt from PtCo nanoparticles: the case of Au doping and core AuCo alloying - data. Cardiff University. http://doi.org/10.17035/d.2020.0107653692

Access Rights: Data is provided under a Creative Commons Attribution (CC BY 4.0) licence

Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Cardiff University Dataset Creators

Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2020

Coverage start date: 28/03/2019

Coverage end date: 15/07/2019

Data format: .xlsx

Estimated total storage size of dataset: Less than 100 megabytes

Number of Files In Dataset: 1

DOI : 10.17035/d.2020.0107653692

DOI URL: http://doi.org/10.17035/d.2020.0107653692


Addition of cobalt in the composition of nanoscale platinum cathode catalysts in the fuel cells has been reported to improve oxygen reduction reaction kinetics and decrease the Pt loading, which made CoPt bimetallic nanoparticles economically and catalytically attractive. However, observed surface segregation and leakage of Co atoms is still a serious limitation of their large-scale implementation. Ternary PtCo alloys with noble metals could possibly supress the segregation while maintaining nanoparticle catalytic activity. First principles-based theoretical methods are utilised to identify the critical factors affecting segregation in PtCo binary and PtCoAu ternary nanoparticles in the presence of oxidising species.

Data for segregation behaviour of cobalt in 147 icosahedron PtCo and PtCoAu clusters of different compositions in vacuum and in oxidising environment is stored in one .xlsx file. Energy difference between in-core and terrace segregated homotopos is a representative parameter of the energetical cost of segregation process, and energies of the two homotops for the three compositions of PtCo nanopartiles considered (Pt134Co13, Pt117Co30, and Pt92Co55) are listed in eV in Sheet PtCo_bimetallic_NPs. This data sheet also contains calculated Bader charges for each homotop expressed in the elementary charge units. Effect of oxygen adsorption on the segregation of Co atoms was sampled over increased number of O atoms adsorbed in the most favourable adsorption site on the nanoparticle. Different adsorption positions on the Pt147 and Pt134Co13 nanoparticles considered and their optimised energies in eV are collected in the Sheet Single_oxygen_adsorption, while the Sheet Multiple_oxygen_adsorption contains energies of the Pt134Co13, Pt117Co30, and Pt92Co55 homotops after successive adsorption of one, five, ten, 13, and 20 oxygen atoms. Their Bader charges in the elementary charge units are also provided. Final two sheets, namely Sheet Au_doping and sheet Au_alloying, correspondingly contain energies and Bader charges of in-core and terrace homotops of the PtCoAu trimetallic nanoparticles for the case of Au shell-coping and AuCo core-alloying in vacuum and in the presence of one, five, ten, 13, and 20 adsorbed oxygen atoms.

Data has been generated through density functional theory calculations as implemented in VASP code, and therefore all information contained in the data set is in the form as provided by the software's output files.

Research results based upon these data are published at http://doi.org/10.1021/acs.jpcc.0c04460


cobalt, Density functional theory, Fuel cell, modeling, Nanoparticles, platinum

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Last updated on 2020-16-11 at 12:35