Oxygen Reduction Reaction: Rapid Prediction of Mass Activity of Nanostructured Platinum Electrocatalysts

The Journal of Physical Chemistry Letters
Marlon RückAlessio Gagliardi

Abstract

Tailored Pt nanoparticle catalysts are promising candidates to accelerate the oxygen reduction reaction (ORR) in fuel cells. However, the search for active nanoparticle catalysts is hindered by the laborious effort of experimental synthesis and measurements. On the other hand, density functional theory-based approaches are still time-consuming and often not efficient. In this study, we introduce a computational model which enables rapid catalytic activity calculation of unstrained pure Pt nanoparticle electrocatalysts. Regarding particle size effects on Pt nanoparticles, experimental catalytic mass activities from previous studies are accurately reproduced by our computational model. Moreover, beyond available experiments, our computational model identifies potential enhancement in mass activity up to 190% over the experimentally detected maximum. Importantly, the rapid activity calculation enabled by our computational model may pave the way for extensive nanoparticle screening to expedite the search for improved electrocatalysts.

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Citations

Aug 7, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Kevin RossiFrancesca Baletto
Sep 27, 2019·Chemical Communications : Chem Comm·Hironori TsunoyamaAtsushi Nakajima
Dec 21, 2019·Chemical Science·Batyr GarlyyevFederico Calle-Vallejo
Jan 24, 2020·The Journal of Chemical Physics·D SchmidtF Baletto
Jun 24, 2021·Proceedings of the National Academy of Sciences of the United States of America·Yeu-Wei HarnZhiqun Lin
Apr 3, 2019·The Journal of Physical Chemistry Letters·Tej S ChoksiFrank Abild-Pedersen
Feb 15, 2020·The Journal of Physical Chemistry Letters·Marlon RückAlessio Gagliardi
Oct 1, 2020·Journal of the American Chemical Society·Zeyan LiuYu Huang

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