| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1811411 | Physica B: Condensed Matter | 2011 | 4 Pages |
Abstract
The adsorption of NO molecule on the LaFeO3 (0 1 0) surface was studied using first-principle calculations based on density functional theory. The calculated results indicate that the Fe-top site is the most favorable for NO adsorption. The N–O bond length, Mulliken charge, and the N–O vibration frequency of the NO molecule are discussed after adsorption. The analysis results of the density of the states show that when NO is adsorbed with the Fe–NO configuration, the bonding mechanism is mainly from the interaction between the NO and the Fe d orbit.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Lihui Sun, Jifan Hu, Feng Gao, Yongjia Zhang, Hongwei Qin,