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Exploring the Structure–Activity Relationship on Platinum Nanoparticles

Braunwarth, L.; Jung, C.; Jacob, T.

Abstract:
The design of active and stable Pt-based nanoscale electrocatalysts for the oxygen reduction reaction (ORR) plays the central role in ameliorating the efficiency of proton exchange membrane fuel-cells towards future energy applications. On that front, theoretical studies have contributed significantly to this research area by gaining deeper insights and understanding of the ongoing processes. In this work, we present an approach capable of characterizing differently-shaped platinum nanoparticles undergoing thermally- and adsorbate-induced restructuring of the surface. Further, by performing ReaxFF-Grand Canonical Molecular Dynamics simulations we explored the water formation on these roughened (“realistic”) nanoparticles in a H$_{2}$/O$_{2}$ environment. Taking into consideration the coverage of oxygen-containing intermediates and occurring surface roughening the nanoparticles’ activities were explored. Hereby, we succeeded in locally resolving the water formation on the nanoparticles’ surfaces, allowing an allocation of the active sites for H$_{2}$O production. We observed that exposed, low-coordinated sites as well as pit-shaped sites originating from roughening of vertices and edges are most active towards H$_{2}$O formation.

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Verlagsausgabe §
DOI: 10.5445/IR/1000122977
Veröffentlicht am 10.02.2021
Cover der Publikation
Zugehörige Institution(en) am KIT Helmholtz-Institut Ulm (HIU)
Post Lithium Storage (POLiS)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2020
Sprache Englisch
Identifikator ISSN: 1022-5528, 1572-9028
KITopen-ID: 1000122977
HGF-Programm 37.01.01 (POF III, LK 01) Fundamentals and Materials
Erschienen in Topics in catalysis
Verlag Springer
Band 63
Seiten 1647–1657
Vorab online veröffentlicht am 21.07.2020
Nachgewiesen in Scopus
Web of Science
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