DFT Studies of Ag‐Loading Intrinsic and Functionalized Single‐Walled Carbon Nanotubes |
| |
| Authors: | Zhuxia Zhang Yaxian Hao Liping Wang Minghui Dong Wensheng Hou Peide Han Xuguang Liu Bingshe Xu |
| |
| Affiliation: | 1. Key Laboratory of Interface Science and Engineering in Advanced Materials (Taiyuan University of Technology), Ministry of Education, Taiyuan, Shanxi 030024, China;2. College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan, Shanxi 030024, China;3. College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan, Shanxi 030024, China |
| |
| Abstract: | The first principles study was performed on the stability of Ag adsorbed on the internal walls of single‐walled carbon nanotube (SWCNT) and loaded on acid modified SWCNT. The calculation results show that Ag can be adsorbed stably on the internal walls of SWCNT. With the increase of SWCNT diameter, the adsorption energy increases in a certain range. Ag can also be loaded on the modified SWCNT surface in the form of COOAg and OAg groups, and COOAg group is more stable than OAg group. For either the adsorption on the inner SWCNT or the load on the modified SWCNT surface, only a small proportion of the Ag ions can be stably bonded to the walls of SWCNT. |
| |
| Keywords: | ab initio calculations adsorption intrinsic and functionalized single‐walled carbon nanotubes |
|
|
