First-principles study of water reacting with the (110) surface of uranium mononitride
文献类型：期刊论文
| 作者 | Bo, T; Shi WQ(石伟群) ; Chai ZF(柴之芳); Shi, WQ; Chai, ZF; He, CH; Zhao, YL; Bo T(薄涛); Lan JH(蓝建慧); Lan, JH
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| 刊名 | JOURNAL OF NUCLEAR MATERIALS
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| 出版日期 | 2017 |
| 卷号 | 492页码:244-252 |
| 关键词 | First principles Uranium mononitride Surface adsorption Water ab initio atomistic thermodynamic |
| ISSN号 | 0022-3115 |
| DOI | 10.1016/j.jnucmat.2017.05.026 |
| 文献子类 | Article |
| 英文摘要 | The adsorption and dissociation behaviors of water on the UN (110) surface have been investigated by using DFT + U method in combination with ab initio atomistic thermodynamic simulations. The most stable adsorption site for H, O, and OH adsorption is the uranium bridge site. For a water monomer, the adsorption energies are -0.90, -3.23, and -4.46 eV for the most stable molecular, partially dissociative, and completely dissociative adsorption, respectively. The dissociation of water from H2O to OH and H has a very small energy barrier, while from OH to O and H has a high energy barrier of 1.63 eV. The coverage dependence for molecular adsorption is not obvious, while for partially dissociative and completely dissociative adsorption, the coverage dependence is quite obvious. Besides, we have investigated the adsorption of water under different temperature and pressure conditions by using the "ab initio atomistic thermodynamic" method. (C) 2017 Elsevier B.V. All rights reserved. |
| 电子版国际标准刊号 | 1873-4820 |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; TOTAL-ENERGY CALCULATIONS ; AUGMENTED-WAVE METHOD ; ELASTIC BAND METHOD ; NUCLEAR-FUELS ; THERMODYNAMIC PROPERTIES ; SADDLE-POINTS ; BASIS-SET ; NITRIDE ; OXIDATION |
| WOS研究方向 | Materials Science ; Nuclear Science & Technology |
| 语种 | 英语 |
| WOS记录号 | WOS:000404701300032 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/284825]  |
| 专题 | 高能物理研究所_多学科研究中心 |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Bo, T,Shi WQ,Chai ZF,et al. First-principles study of water reacting with the (110) surface of uranium mononitride[J]. JOURNAL OF NUCLEAR MATERIALS,2017,492:244-252. |
| APA | Bo, T.,石伟群.,柴之芳.,Shi, WQ.,Chai, ZF.,...&Lan, JH.(2017).First-principles study of water reacting with the (110) surface of uranium mononitride.JOURNAL OF NUCLEAR MATERIALS,492,244-252. |
| MLA | Bo, T,et al."First-principles study of water reacting with the (110) surface of uranium mononitride".JOURNAL OF NUCLEAR MATERIALS 492(2017):244-252. |
入库方式： OAI收割
来源：高能物理研究所
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