Source abstract
Abstract
Abstract 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 low‐energy, 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 context
OpenAlex topics: Electrocatalysts for Energy Conversion · Advanced Memory and Neural Computing · Catalytic Processes in Materials Science
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Affiliations
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
Funding
National Natural Science Foundation of China · Beijing Higher Education Young Elite Teacher Project, Beijing Novel Program · U.S. Department of Energy · Chinese Academy of Sciences (SCCAS) · ANL's Laboratory Computing Resource Center (LCRC) · National Energy Research Scientific Computing Center (NERSC)
References (48)
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