화학공학소재연구정보센터
홈 로그인 로그아웃 연락처 사이트맵
Journal of Industrial and Engineering Chemistry, Vol.58, 208-215, February, 2018
DOI10.1016/j.jiec.2017.09.027  Export Citation
Examining the rudimentary steps of the oxygen reduction reaction on single-atomic Pt using Ti-based non-oxide supports
Young-Joo Tak1, Sungeun Yang2, 3, Hyunjoo Lee2, Dong-Hee Lim4, †, and Aloysius Soon1, †
  • 1Department of Materials Science and Engineering, Yonsei University, Seoul 03722, Republic of Korea
  • 2Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, Daejeon 34141, Republic of Korea
  • 3Department of Physics, Technical University of Denmark, Lyngby, Denmark
  • 4Department of Environmental Engineering, Chungbuk National University, Cheongju 28644, Republic of Korea
E-mail:,
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.
Keywords:Oxygen reduction reaction;Single-atom nanocatalysts;PEM fuel cell;Density-functional theory;Electronic structure
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