Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418179 | Journal of Molecular Structure: THEOCHEM | 2008 | 5 Pages |
Abstract
The entire reaction mechanism for the gas phase CO-CO2 conversion by FeO+ is discussed by means of the density functional theory and the intrinsic reaction coordinate approach. The calculated results have strongly indicated that the reaction of CO(1Σ+)+FeO+(4Î/X6Σ+)âCO2(1Σg+)+Fe+(4F/X6D) is a spin-forbidden reaction between the quartet and the sextet potential energy surfaces (PESs). There is a crossing point between the quartet and the sextet potential energy surfaces which may play a significant role in this reaction, by which the activation energy can be decreased from â15.1 to â56.4 kJ molâ1 at the reaction system.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yong-Cheng Wang, Dong-Ping Chen, Zhi-Yuan Geng, Jian-Hui Zhang,