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.

Abstract
1. 서 론
2. 실험방법
3. 결과 및 고찰
4. 결 론
Acknowledgement
References
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• 이주혁(충남대학교 신소재공학과) | Ju Hyeok Lee (Department of Materials Science and Engineering, Chungnam National University, Daejeon 34134, Republic of Korea)
• 김종석(충남대학교 신소재공학과) | Jongseok Kim (Department of Materials Science and Engineering, Chungnam National University, Daejeon 34134, Republic of Korea)
• 최예정(충남대학교 신소재공학과) | Yejung Choi (Department of Materials Science and Engineering, Chungnam National University, Daejeon 34134, Republic of Korea)
• 김현유(충남대학교 신소재공학과) | Hyun You Kim (Department of Materials Science and Engineering, Chungnam National University, Daejeon 34134, Republic of Korea) Corresponding author
• 신기현(국립한밭대학교 신소재공학과) | Kihyun Shin (Department of Materials Science and Engineering, Hanbat National University, Daejeon 34158, Republic of Korea) Corresponding author