Morphology Tailoring of Pt Nanocatalysts for the Oxygen Reduction Reaction: The Paradigm of Pt 13

Zhang, Wei; Sumer, Aslihan; Jellinek, Julius; Cheng, Daojian

doi:10.1002/cnma.201500107

Title: Morphology Tailoring of Pt Nanocatalysts for the Oxygen Reduction Reaction: The Paradigm of Pt ₁₃

Journal Article · Mon Aug 17 00:00:00 EDT 2015 · ChemNanoMat

DOI:https://doi.org/10.1002/cnma.201500107· OSTI ID:1390922

Zhang, Wei ^[1]; Sumer, Aslihan ^[2]; Jellinek, Julius ^[3]; Cheng, Daojian ^[1]

State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029 P.R. China
Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne IL 60439 USA; Illinois Applied Research Institute, University of Illinois at Urbana-Champaign, Champaign IL 61820 USA
Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne IL 60439 USA

Understanding the relationship between the morphology of Pt nanocatalysts and their catalytic performance towards the oxygen reduction reaction (ORR) is important for their applications as electrocatalysts. In this work, using density functional theory calculations, we investigate structural properties, ORR activity, and CO tolerance of five morphological forms of the Pt13 cluster. Four of these are lowenergy, lower symmetry conformations (Pt13-1 and Pt13-4 have CS symmetry, Pt13-2 and Pt13-3 are of C2v symmetry) and the fifth (Pt13-5) is a higher energy, icosahedral structure. Our results indicate that of the five considered, Pt13-1 and Pt13-2 possesses the best, overall comparable, combination of catalytic characteristics—activity and CO tolerance—relevant to the ORR. Computational characterization of morphology-dependent catalytic properties of sub-nano and nanosized particles herein can inform the design and synthesis of nanocatalysts with superior targeted functionalities

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Institute for Atom-efficient Chemical Transformations (IACT); Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science - Office of Basic Energy Sciences - Chemical Sciences, Geosciences, and Biosciences Division; National Natural Science Foundation of China (NNSFC)

DOE Contract Number:: AC02-06CH11357

OSTI ID:: 1390922

Journal Information:: ChemNanoMat, Vol. 1, Issue 7; ISSN 2199-692X

Publisher:: Wiley

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
CO oxidation
nanocatalysts
oxygen reduction reaction
platinum
proton exchange membrane fuel cells

Title: Morphology Tailoring of Pt Nanocatalysts for the Oxygen Reduction Reaction: The Paradigm of Pt 13

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Title: Morphology Tailoring of Pt Nanocatalysts for the Oxygen Reduction Reaction: The Paradigm of Pt ₁₃