Pt-Skin Pt3Cu(111)表面对氧气离解吸附的第一原理研究

Catalysts Pub Date : 2024-06-14 DOI:10.3390/catal14060382
Yanlin Yu, Huaizhang Gu, Mingan Fu, Ying Wang, Xin Fan, Mingqu Zhang, Guojiang Wu
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引用次数: 0

摘要

氧气离解吸附是评估氧气还原催化剂功效的关键标准。我们通过密度泛函理论(DFT)对铂皮 Pt3Cu(111)表面的 O2 离解吸附进行了系统研究。计算结果表明,与铂(111)表面相比,O2在铂皮Pt3Cu(111)表面的吸附稳定性相对较低。对于 O2 的解离,确定了两条路径。一条是从 t-f-b 状态开始,在近邻 hcp 位点上生成两个氧原子。另一条是从 t-b-t 状态开始,生成两个占据最近邻 fcc 位点的氧原子。此外,与 O2 解离相关的能垒分析表明,铂-皮 Pt3Cu(111)表面上的 O2 比 Pt(111)表面上的 O2 更难解离。这项研究为高性能氧还原催化剂的实际应用提供了宝贵的指导。
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First Principles Study of O2 Dissociative Adsorption on Pt-Skin Pt3Cu(111) Surface
The O2 dissociative adsorption serves as a pivotal criterion for assessing the efficacy of oxygen reduction catalysts. We conducted a systematic investigation into O2 dissociative adsorption on the Pt-skin Pt3Cu(111) surface by means of the density functional theory (DFT). The computational findings reveal that the O2 adsorption on Pt-skin Pt3Cu(111) surface exhibits comparatively lower stability when contrasted with that on the Pt(111) surface. For O2 dissociation, two paths have been identified. One progresses from the t-f-b state towards the generation of two oxygen atoms situated within nearest-neighbour hcp sites. The other commences from the t-b-t state, leading to the generation of two oxygen atoms occupying nearest-neighbour fcc sites. Moreover, the analysis of the energy barrier associated with O2 dissociation indicates that O2 on the Pt-skin Pt3Cu(111) surface is more difficult to dissociate than on the Pt(111) surface. This study can offer a valuable guide for the practical application of high-performance oxygen reduction catalysts.
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