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

Young Joo Tak, Sungeun Yang, Hyunjoo Lee, Dong Hee Lim, Aloysius Soon

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11 Citations (Scopus)


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 O2 and OOH* 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* molecular intermediate) on Pt/TiC(100) is predicted to be more favorable than the direct pathway. Our electronic structure analysis supports a strong synergistic co-operative 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.

Original languageEnglish
Pages (from-to)208-215
Number of pages8
JournalJournal of Industrial and Engineering Chemistry
Publication statusPublished - 2018 Feb 25

Bibliographical note

Funding Information:
This work was supported by Samsung Research Funding Center of Samsung Electronics under project number SRFC-MA1501-03. Computational resources have been provided by the KISTI Supercomputing Center (KSC-2017-C3-0008) and the Australian National Computational Infrastructure (NCI). This research was partially supported by the Graduate School of YONSEI University Research Scholarship Grants in 2017.

Publisher Copyright:
© 2017 The Korean Society of Industrial and Engineering Chemistry

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)


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