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 ...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.展开更多
基金This work was supported by the Program for Changjiang Scholars and Innovative Research Team in University （No. IRT0972）, the National Natural Science Foundation of China （Nos. 50874079, 51002102）, the Natural Science Foundation of Shanxi Province （No. 2009021026） and the Top Young Academic Leaders of Higher Learning Institutions of Shanxi, 2011.
文摘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.
