Citation: LI Kui, ZHAO Yao-Lin, DENG Jia, HE Chao-Hui, DING Shu-Jiang, SHI Wei-Qun. Adsorption of Radioiodine on Cu₂O Surfaces: a First-Principles Density Functional Study[J]. Acta Physico-Chimica Sinica, ;2016, 32(9): 2264-2270. doi: 10.3866/PKU.WHXB201606141 shu

Adsorption of Radioiodine on Cu₂O Surfaces: a First-Principles Density Functional Study

1.
School of Nuclear Science and Technology, Xi'an Jiaotong University, Xi'an 710049, P. R. China;
2.
Department of Applied Chemistry, School of Science, Xi'an Jiaotong University, Xi'an 710049, P. R. China;
3.
Key Laboratory of Nuclear Radiation and Nuclear Energy Technology and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, P. R. China

Received Date: 11 April 2016
Revised Date: 14 June 2016

Fund Project: The project was supported by the National Natural Science Foundation of China (11275147), Program for Changjiang Scholars and Innovative Research Team in University, China (IRT1280), and Fundamental Research Funds for the Central Universities, China.

The adsorption behavior of radioiodine (I₂) molecules on three different low-index surfaces of cuprous oxide (Cu₂O) was systematically investigated using first-principles density functional calculations with periodic slab models. The role of typical surface adsorption sites was evaluated by calculating structural parameters of the adsorption configurations and energy features. Moderate geometry relaxation of the three low-index surfaces was observed. The results of geometry optimization and total energy calculations indicated that the Cu₂O(100) and (111) surfaces exhibit higher reactivity towards I₂ adsorption than the Cu₂O(110) surface. The surface oxygen site (O_S) was determined to be the most favorable adsorption site on the Cu₂O(100) surface, while the coordinatively unsaturated copper site (Cu_CUS) was energetically preferred on the Cu₂O(111) surface. In addition, the electronic structure information for several typical configurations were explored to explain the detailed interaction mechanism of adsorbed systems.
- Radioiodine molecule,
- Cu₂O,
- Surface adsorption,
- Low-index surface,
- Density functional theory calculation
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沈阳化工大学材料科学与工程学院沈阳 110142

Adsorption of Radioiodine on Cu2O Surfaces: a First-Principles Density Functional Study

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通讯作者: 陈斌, bchen63@163.com

Adsorption of Radioiodine on Cu₂O Surfaces: a First-Principles Density Functional Study