Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5357364 | Applied Surface Science | 2014 | 7 Pages |
Abstract
Based on first-principle calculations, this study shows that the confined small Fe cluster inside the SWCNT can significantly modify the electronic structure of the carbon surface. This drastically facilitates the activation of the adsorbed O2 molecule. The calculated energy barrier (less than 0.8Â eV) of the rate-determining step for the O2 dissociation indicates that the process can proceed readily at room temperature.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Dongwei Ma, Shuanwen Jia, Dongqiu Zhao, Zhansheng Lu, Zongxian Yang,