| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5389606 | Chemical Physics Letters | 2006 | 6 Pages |
Abstract
The entire reaction mechanism for the gas-phase CO2-CO conversion by La+, Hf+, and Ta+, are studied using density functional theory (DFT). The calculation results imply that changes in spin multiplicity take place and it is a typical TSR reaction as well as the CP occurs between IM1 and TS12.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yong-Cheng Wang, Xiao-yan Yang, Zhi-Yuan Geng, Ze-Yu Liu,