Electronic and electrochemical properties of Li-doped carbon nanotube–zeolite complex

Abstract

The electronic and electrochemical properties of Li-doped carbon nanotube–zeolite complex are studied by first-principles calculations. There are four possible sites for Li to be doped and the reactions are all exothermic. The corresponding energy band structures follow a rigid band picture and there are charge transfers from Li to the nanotube and/or zeolite. The Li capacity of the complex can be reached to 386 mAh g⁻¹ with only a slight increase in the cell volume, and the complex may be of good cyclic stability during the charge and discharge process. Moreover, a higher voltage of about 4 V can be obtained if the complex is used in an Li-ion battery.