Spontaneous dissociation of H-2 and high energy barrier of H invasion on W doped Al2O3(0001) surface
文献类型：期刊论文
| 作者 | Long, Qian4; Guo, Chunsheng4; Xin, Xiaojun4; Ding, Rui3 ; Luo, Laima2; Zhang, Xin4; Li, Heng4; Cui, Zilin4; Xu, Yuhong4; Tang, Changjian1
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| 刊名 | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
 |
| 出版日期 | 2022-01-05 |
| 卷号 | 47 |
| ISSN号 | 0360-3199 |
| 关键词 | W dopedAl(2)O(3) H-2 dissociation Hydrogen adsorption Hydrogen diffusion Hydrogen permeation barrier |
| DOI | 10.1016/j.ijhydene.2021.10.116 |
| 通讯作者 | Guo, Chunsheng(csguo@swjtu.edu.cn) ; Xu, Yuhong(xuyuhong@swjtu.edu.cn) |
| 英文摘要 | In view of the wide use of tungsten in fusion experimental devices and the importance of hydrogen isotopes permeation, here we studied the adsorption, dissociation, diffusion and invasion behavior of hydrogen on W doped a-Al2O3 (0001) surface. Based on the firstprinciple approaches, we found the W substitution for a top surface Al atom is the most energetically favorable. H2 molecule prefers to be adsorbed on the surface W and spontaneously dissociates into two H anions. Near the W defects, H atoms favor to be adsorbed at the W and Al sites rather than O sites on the surface, and within the subsurface layer H can only bond to W stably. As a result, H migration to subsurface should occur around W with an energy barrier as large as 4.22 eV which is much larger than the 1.91 eV around the O atom on undoped a-Al2O3 (0001) surface. These findings suggest that W surface doping is beneficial to a-Al2O3 as tritium permeation barrier. (c) 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved. |
| WOS关键词 | TRITIUM PERMEATION BARRIERS ; INITIO MOLECULAR-DYNAMICS ; ALUMINIDE COATINGS ; HYDROGEN ; ALPHA-AL2O3 ; ADSORPTION ; DIFFUSION ; PROGRESS ; STEELS |
| 资助项目 | National Natural Science Foundation of China[11820101004] ; National Natural Science Foundation of China[12022511] ; Advanced Foreign Exper Introduction Program[G20200023025] |
| WOS研究方向 | Chemistry ; Electrochemistry ; Energy & Fuels |
| 语种 | 英语 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| WOS记录号 | WOS:000736924900005 |
| 资助机构 | National Natural Science Foundation of China ; Advanced Foreign Exper Introduction Program |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/127167]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Guo, Chunsheng; Xu, Yuhong |
| 作者单位 | 1.Sichuan Univ, Sch Phys Sci & Technol, Chengdu 610041, Peoples R China 2.Hefei Univ Technol, Sch Mat Sci & Engn, Hefei 230009, Anhui, Peoples R China 3.Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Anhui, Peoples R China 4.Southwest Jiaotong Univ, Sch Phys Sci & Technol, Inst Fus Sci, Chengdu 610031, Sichuan, Peoples R China |
| 推荐引用方式 GB/T 7714 | Long, Qian,Guo, Chunsheng,Xin, Xiaojun,et al. Spontaneous dissociation of H-2 and high energy barrier of H invasion on W doped Al2O3(0001) surface[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2022,47. |
| APA | Long, Qian.,Guo, Chunsheng.,Xin, Xiaojun.,Ding, Rui.,Luo, Laima.,...&Tang, Changjian.(2022).Spontaneous dissociation of H-2 and high energy barrier of H invasion on W doped Al2O3(0001) surface.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,47. |
| MLA | Long, Qian,et al."Spontaneous dissociation of H-2 and high energy barrier of H invasion on W doped Al2O3(0001) surface".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 47(2022). |
入库方式： OAI收割
来源：合肥物质科学研究院
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