|
|
| 论文编号: |
O120090004 |
| 第一作者所在部门: |
908组 |
| 中文论文题目: |
Structure and energetics of hydrogen adsorption on Fe3O4(111)
|
| 英文论文题目: |
Structure and energetics of hydrogen adsorption on Fe3O4(111)
|
| 论文题目英文: |
|
| 作者: |
杨 涛 温晓东 霍春芳 李永旺 王建国 焦海军
|
| 论文出处: |
|
| 刊物名称: |
Journal Of Molecular Catalysis A-Chemical
|
| 年: |
2009
|
| 卷: |
302 |
| 期: |
1-2 |
| 页: |
129-136 |
| 联系作者: |
焦海军 |
| 收录类别: |
|
| 影响因子: |
2.814
|
| 摘要: |
Hydrogen adsorption on the Fetet1- and Feoct2-terminated Fe3O4(1 1 1) surfaces has been computed at the level of density functional theory. At 2/5 monolayer (ML), the most favored hydrogen adsorption on the Fetet1-terminated surface is homolytic and dissociative on surface O atoms, while other adsorption modes become possible at higher coverages. On the Feoct2-terminated surface at 1/3 ML, hydrogen prefers to adsorb heterolytically and dissociatively on surface Fe and O atoms, while other adsorption modes become in close energy at 2/3 and 1 ML. The Fetet1-terminated surface is more favored than the Feoct2-terminated surface for hydrogen adsorption. The adsorption mechanism has been analyzed on the basis of the calculated local density of state. |
| 英文摘要: |
|
| 外单位作者单位: |
|
| 备注: |
|
关闭窗口 |
|
|
|
