| First-principles study of water reacting with the (110) surface of uranium mononitride | |
| Bo, Tao1,2,3,4; Lan, Jian-Hui2,3; Zhao, Yao-Lin1; He, Chao-Hui1; Chai, Zhi-Fang2,3; Shi, Wei-Qun2,3 | |
| 刊名 | Journal of nuclear materials
 |
| 2017-08-01 | |
| 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 |
| 通讯作者 | Zhao, yao-lin(zhaoyaolin@mail.xjtu.edu.cn) ; Shi, wei-qun(shiwq@ihep.ac.cn) |
| 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. |
| 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 |
| WOS类目 | Materials Science, Multidisciplinary ; Nuclear Science & Technology |
| 语种 | 英语 |
| 出版者 | ELSEVIER SCIENCE BV |
| WOS记录号 | WOS:000404701300032 |
| 内容类型 | 期刊论文 |
| URI标识 | http://www.corc.org.cn/handle/1471x/2177287 |
| 专题 | 高能物理研究所 |
| 通讯作者 | Zhao, Yao-Lin; Shi, Wei-Qun |
| 作者单位 | 1.Xi An Jiao Tong Univ, Sch Nucl Sci & Technol, Xian 710049, Peoples R China 2.Chinese Acad Sci, Inst High Energy Phys, Lab Nucl Energy Chem, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Inst High Energy Phys, Key Lab Biomed Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China 4.Chinese Acad Sci, Inst High Energy Phys, CSNS, Dongguan 523803, Peoples R China |
| 推荐引用方式 GB/T 7714 | Bo, Tao,Lan, Jian-Hui,Zhao, Yao-Lin,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, Tao,Lan, Jian-Hui,Zhao, Yao-Lin,He, Chao-Hui,Chai, Zhi-Fang,&Shi, Wei-Qun.(2017).First-principles study of water reacting with the (110) surface of uranium mononitride.Journal of nuclear materials,492,244-252. |
| MLA | Bo, Tao,et al."First-principles study of water reacting with the (110) surface of uranium mononitride".Journal of nuclear materials 492(2017):244-252. |
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