Density functional theory study of hydrogen dissociation on Ni-doped magnesium (0001) surface
文献类型：期刊论文
| 作者 | Tao, Jiang; Chu Hailiang; Qi Yanni; Li Weixue; Sun Lixian |
| 刊名 | chinese journal of catalysis
 |
| 出版日期 | 2007-12-01 |
| 卷号 | 28期号:12页码:1107-1111 |
| 关键词 | nickel magnesium doping hydrogen storage material density functional theory hydrogen dissociation |
| 英文摘要 | hydrogen dissociation on ni-doped mg(0001) surface was studied by density functional theory calculations. using the fixed-bond method, a dissociation barrier of 0.09 ev was obtained in contrast to 1.15 ev on a clean mg(0001) surface reported in the literature. electronic structure analysis shows that the decrease of the dissociation barrier comes from filling of the sigma* orbital due to the back donation through the doped ni atom. the results indicate that the kinetics of hydrogen uptake is dramatically enhanced by doping transition metal catalysts. |
| WOS标题词 | science & technology ; physical sciences ; technology |
| 类目[WOS] | chemistry, applied ; chemistry, physical ; engineering, chemical |
| 研究领域[WOS] | chemistry ; engineering |
| 关键词[WOS] | storage properties ; alloys ; desorption ; adsorption |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000252416200018 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140634]  |
| 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 | Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Tao, Jiang,Chu Hailiang,Qi Yanni,et al. Density functional theory study of hydrogen dissociation on Ni-doped magnesium (0001) surface[J]. chinese journal of catalysis,2007,28(12):1107-1111. |
| APA | Tao, Jiang,Chu Hailiang,Qi Yanni,Li Weixue,&Sun Lixian.(2007).Density functional theory study of hydrogen dissociation on Ni-doped magnesium (0001) surface.chinese journal of catalysis,28(12),1107-1111. |
| MLA | Tao, Jiang,et al."Density functional theory study of hydrogen dissociation on Ni-doped magnesium (0001) surface".chinese journal of catalysis 28.12(2007):1107-1111. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。