Examining the rudimentary steps of the oxygen reduction reaction on single-atomic Pt using Ti-based non-oxide supports

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In the attempt to reduce the high-cost and improve the overall durability of Pt-based electrocatalysts for the oxygen reduction reaction (ORR), density-functional theory (DFT) calculations have been performed to study the energetics of the elementary steps that occur during ORR on TiN(100)- and TiC(100)- supported single Pt atoms. The O-2 and OOH center dot dissociation processes on Pt/TiN(100) are determined to be non-activated (i.e. "barrier-less" dissociation) while an activation energy barrier of 0.19 and 0.51 eV is found for these dissociation processes on Pt/TiC(100), respectively. Moreover, the series pathway (which is characterized by the stable OOH center dot molecular intermediate) on Pt/TiC(100) is predicted to be more favorable than the direct pathway. Our electronic structure analysis supports a strong synergistic cooperative effect by these non-oxide supports (TiN and TiC) on the reduced state of the single-atom Pt catalyst, and directly influences the rudimentary ORR steps on these single-atom platinized supports. (C) 2017 The Korean Society of Industrial and Engineering Chemistry. Published by Elsevier B.V. All rights reserved.
Publisher
ELSEVIER SCIENCE INC
Issue Date
2018-02
Language
English
Article Type
Article
Citation

JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, v.58, pp.208 - 215

ISSN
1226-086X
DOI
10.1016/j.jiec.2017.09.027
URI
http://hdl.handle.net/10203/240730
Appears in Collection
CBE-Journal Papers(저널논문)
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