|
|
| 论文编号: |
122214O120110143 |
| 第一作者所在部门: |
合成油 |
| 中文论文题目: |
Mechanism of gamma-Al2O3 Support in CO2 Reforming of CH4-A Density Functional Theory Study
|
| 英文论文题目: |
Mechanism of gamma-Al2O3 Support in CO2 Reforming of CH4-A Density Functional Theory Study
|
| 论文题目英文: |
|
| 作者: |
焦海军
|
| 论文出处: |
|
| 刊物名称: |
Journal of Physical Chemistry C
|
| 年: |
2011
|
| 卷: |
115 |
| 期: |
1 |
| 页: |
225 |
| 联系作者: |
焦海军 |
| 收录类别: |
|
| 影响因子: |
4.524
|
| 摘要: |
On the basis of the adsorption of spillover H, H2O, and CO2, and their related surface dehydrations, the
mechanism of γ-Al2O3 in CO2 reforming of CH4 is studied at the level of density functional theory. On the
dry γ-Al2O3(100) surface, the most favored surface dehydration is the surface OH from either surface
bicarbonate (CO3 + H f HCO3; HCO3 f CO2 + OH) or surface carboxy (CO2 + H f COOH; COOH f
CO + OH) dissociation. On the γ-Al2O3(110) surface, dehydration of the hydroxylated surface is most favorable.
Compared with the highest CH4 dissociation barrier on Ni(111) and Ni(211) in CO2 reforming of CH4 on
Ni/γ-Al2O3 catalyst, the first step CH4 dissociation (CH4 f CH3 + H) on γ-Al2O3(100) should be the ratedetermining
step, while dehydration of the hydroxylated γ-Al2O3(110) surface should determine the overall
reaction rate. |
| 英文摘要: |
|
| 外单位作者单位: |
|
| 备注: |
|
关闭窗口 |
|
|
|
