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DFT Studies of Ag‐Loading Intrinsic and Functionalized Single‐Walled Carbon Nanotubes
Author(s) -
Zhang Zhuxia,
Hao Yaxian,
Wang Liping,
Dong Minghui,
Hou Wensheng,
Han Peide,
Liu Xuguang,
Xu Bingshe
Publication year - 2012
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201180449
Subject(s) - adsorption , chemistry , carbon nanotube , ion , chemical engineering , carbon fibers , surface modification , nanotechnology , composite material , organic chemistry , composite number , materials science , engineering
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.