| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1787341 | Current Applied Physics | 2011 | 4 Pages |
Abstract
The adsorption of CO molecule on the O2 pre-adsorbed LaFeO3 (0 1 0) surface has been investigated using a density functional theory calculation. The calculated results show that the most appropriate reaction occurs between the CO and the pre-adsorbed O2. After CO adsorption, the bonding mechanism between Fe site and the pre-adsorbed O2 is not modified, and the HOMO–LUMO energy gap of the M1 mode is narrowed, which is caused by the redistribution of electron density in the surface.
► The most appropriate reaction occurs between the CO and the pre-adsorbed O2. ► The bonding mechanism between Fe site and the pre-adsorbed O2 is not modified after CO adsorption. ► The HOMO–LUMO energy gap of the M1 mode is narrowed after CO adsorption.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Lihui Sun, Jifan Hu, Ling Zhang, Feng Gao, Yongjia Zhang, Hongwei Qin,