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2025 Vol.35, Issue 5 Preview Page

Research Paper

Energetic Landscape of Oxygen Activation on Pt147 Nanoparticles

미세면이 형성된 백금 나노입자 표면에서 일어나는 산소의 활성화

Ju Hyeok Lee1
,
Jongseok Kim1
,
Yejung Choi1
,
Kihyun Shin2†
,
Hyun You Kim1†
이 주혁1
,
김 종석1
,
최 예정1
,
신 기현2†
,
김 현유1†
1Department of Materials Science and Engineering, Chungnam National University, Daejeon 34134, Republic of Korea
2Department of Materials Science and Engineering, Hanbat National University, Daejeon 34158, Republic of Korea
1충남대학교 신소재공학과
2국립한밭대학교 신소재공학과
†Corresponding author E-Mail : kihyun@hanbat.ac.kr (K. Shin, Hanbat Nat’l Univ.)
†Corresponding author E-Mail : kimhy@cnu.ac.kr (H. Y. Kim, Chungnam Nat’l Univ.)
27 May 2025. pp. 197-202
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Abstract

We present an atomistic investigation of the oxygen activation of a Pt nanoparticle with 147 atoms (Pt147), focusing on the role of microfacets. Using density functional theory (DFT) calculations, we evaluated the adsorption energy (Ead) of both molecular and atomic oxygen across the surface, along with the activation energy barrier (Eact) for O2 dissociation and subsequent atomic oxygen diffusion. The Pt147 exhibited a facet-dependent variation in O2 adsorption, while atomic oxygen displayed a relatively uniform Ead across the surface. This suggests that atomic oxygen can readily participate in surface reactions regardless of the location. The diffusion Eact values of atomic oxygen calculated along various pathways were lower than 0.61 eV, confirming the high surface mobility of oxygen atoms. Interestingly, we found a clear linear correlation between the Ead of O2 on Pt147 and the Eact of subsequent O2 dissociation. The results show that Pt nanoparticles with well-developed microfacets can efficiently activate molecular oxygen and facilitate oxidation reactions.

Keywords
density functional theory
Pt nanoparticle
oxygen activation
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Information
  • Publisher :Materials Research Society of Korea
  • Publisher(Ko) :한국재료학회
  • Journal Title :Korean Journal of Materials Research
  • Journal Title(Ko) :한국재료학회지
  • Volume : 35
  • No :5
  • Pages :197-202
  • Received Date : 2025-05-02
  • Revised Date : 2025-05-04
  • Accepted Date : 2025-05-07
  • DOI :https://doi.org/10.3740/MRSK.2025.35.5.197
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