First-Principles Study of Water Reaction and H-2 Formation on UO2 (111) and (110) Single Crystal Surfaces
文献类型：期刊论文
| 作者 | Bo T(薄涛); Lan JH(兰建慧); Wang CZ(王聪芝) ; Bo, T; Lan, JH; Wang, CZ; Zhao, YL; He, CH; Zhang, YJ; Chai, ZF
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| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
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| 出版日期 | 2014 |
| 卷号 | 118期号:38页码:21935-21944 |
| 英文摘要 | Molecular and dissociative adsorption behavior of H2O along with the accompanying H-2 formation mechanism on the UO2 (111) and (110) surfaces have been investigated by using DFT+U calculations. According to our calculations, the higher stability of the (111) surface leads to higher oxygen vacancy formation energy compared to the (110) surface. On the stoichiometric (111) and (110) surfaces, the first hydrogen atom of water molecule can dissociate readily with very small or no energy barrier. On the contrary, dissociation of the second one becomes the rate-determining step, and water-catalysis leads to the decrease of energy barrier from 0.92 to 0.70 eV and from 2.36 to 1.21 eV on the stoichiometric (111) and (110) surfaces, respectively. H-2 formation resulting from water dissociation may undergo two pathways in the presence of surface oxygen vacancy on the reduced UO2 (111) surface. One is characterized by direct combination of two hydrogen atoms of one water molecule, and the other is characterized by dissociation of the first hydrogen atom and its combination with a neighboring surface hydrogen atom. The above two formation pathways possess the energy barriers of 0.56 and 0.53 eV, corresponding to the large reaction energies of -2.62 and -2.64 eV, respectively. |
| 学科主题 | Chemistry; Science & Technology - Other Topics; Materials Science |
| 收录类别 | SCI |
| WOS记录号 | WOS:000342396300023 |
| 公开日期 | 2016-05-03 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/225148]  |
| 专题 | 高能物理研究所_院士 高能物理研究所_多学科研究中心 |
| 推荐引用方式 GB/T 7714 | Bo T,Lan JH,Wang CZ,et al. First-Principles Study of Water Reaction and H-2 Formation on UO2 (111) and (110) Single Crystal Surfaces[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2014,118(38):21935-21944. |
| APA | 薄涛.,兰建慧.,王聪芝.,Bo, T.,Lan, JH.,...&石伟群.(2014).First-Principles Study of Water Reaction and H-2 Formation on UO2 (111) and (110) Single Crystal Surfaces.JOURNAL OF PHYSICAL CHEMISTRY C,118(38),21935-21944. |
| MLA | 薄涛,et al."First-Principles Study of Water Reaction and H-2 Formation on UO2 (111) and (110) Single Crystal Surfaces".JOURNAL OF PHYSICAL CHEMISTRY C 118.38(2014):21935-21944. |
入库方式： OAI收割
来源：高能物理研究所
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