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

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

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
Volume58
DOIs
Publication statusPublished - 2018 Feb 25

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Oxygen
Atoms
Electrocatalysts
Energy barriers
Electronic structure
Density functional theory
Durability
Activation energy
Catalysts
Costs

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)

Cite this

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abstract = "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.",
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Examining the rudimentary steps of the oxygen reduction reaction on single-atomic Pt using Ti-based non-oxide supports. / Tak, Young Joo; Yang, Sungeun; Lee, Hyunjoo; Lim, Dong Hee; Soon, Aloysius.

In: Journal of Industrial and Engineering Chemistry, Vol. 58, 25.02.2018, p. 208-215.

Research output: Contribution to journalArticle

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AU - Yang, Sungeun

AU - Lee, Hyunjoo

AU - Lim, Dong Hee

AU - Soon, Aloysius

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AB - 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.

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