A first-principles study on quasi-1D alkali metal chains within zeolite channels.
We report first-principles studies on systems formed by alkali metal (Na, K, or Rb) added to zeolite ITQ-4. Geometric and electronic structures of the quasi-1D chains of intercalated alkali metal atoms at experimental loading (4 metal atoms per 32 Si) are studied. Clear differences between different kinds of alkali metal are found, with a general trend of decreased ionization and less metallic character for the lighter alkali metals. Within the zeolite channels, it is possible to form insulated and metallic alkali metal chains by doping Na or Rb. Agreeing with experiments, only Rb here is found to be a good candidate to generate inorganic electride. We also predict that a large quantity of Na can be doped into the zeolite channel, while no more than 4 Rb per 16 Si can be doped.
Laboratory of Bond Selective Chemistry and Structure Research Laboratory, University of Science and Technology of China, Hefei, Anhui 230026, China.
Zhenyu
Z
Li
Jinlong
J
Yang
J G
JG
Hou
Qingshi
Q
Zhu