The effect of Ti atom on hydrogenation of Al(111) surface: First-principles studies
文献类型：期刊论文
| 作者 | Wang, Jianchuan1; Du, Yong1; Kong, Yi1; Xu, Honghui1; Jiang, Chao1; Ouyang, Yifang2; Sun, Lixian3 |
| 刊名 | international journal of hydrogen energy
 |
| 出版日期 | 2010 |
| 卷号 | 35期号:2页码:609-613 |
| 关键词 | Hydrogen storage First-principles calculation Sodium alanate Al(111) surface Dissociation and diffusion |
| 英文摘要 | first-principles calculations were performed to investigate hydrogen dissociation and subsequent diffusion over both clean and ti-doped al(111) surfaces. the calculations show that it is energetically favorable to dope the surface or subsurface layer of al(111) with ti atom. through calculations on the detailed process associated with hydrogen dissociation and diffusion, we found that ti doping will decrease the hydrogen dissociation barrier by about 0.6 ev. additionally, the mobility of hydrogen atoms on surface will be easier if ti atom is placed in subsurface layer instead of top surface layer. the present results further contribute towards understanding the improved kinetics observed in recycling of hydrogen in ti-doped naalh(4). (c) 2009 professor t. nejat veziroglu. published by elsevier ltd. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences ; technology |
| 类目[WOS] | chemistry, physical ; electrochemistry ; energy & fuels |
| 研究领域[WOS] | chemistry ; electrochemistry ; energy & fuels |
| 关键词[WOS] | desorption-kinetics ; aluminum hydrides ; storage materials ; doped naalh4 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000274719800022 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/142109]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China 2.Guangxi Univ, Dept Phys, Nanning 530004, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Jianchuan,Du, Yong,Kong, Yi,et al. The effect of Ti atom on hydrogenation of Al(111) surface: First-principles studies[J]. international journal of hydrogen energy,2010,35(2):609-613. |
| APA | Wang, Jianchuan.,Du, Yong.,Kong, Yi.,Xu, Honghui.,Jiang, Chao.,...&Sun, Lixian.(2010).The effect of Ti atom on hydrogenation of Al(111) surface: First-principles studies.international journal of hydrogen energy,35(2),609-613. |
| MLA | Wang, Jianchuan,et al."The effect of Ti atom on hydrogenation of Al(111) surface: First-principles studies".international journal of hydrogen energy 35.2(2010):609-613. |
入库方式： OAI收割
来源：大连化学物理研究所
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