title: 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.
authors.affiliation: Department of Physics and Key Laboratory of Acoustic and Photonic Materials and Devices, Ministry of Education, Wuhan University, Wuhan, 430072, China.
authors.forename: Y W
authors.initials: YW
authors.lastname: Wen
authors.forename: H J
authors.initials: HJ
authors.lastname: Liu
authors.forename: L
authors.initials: L
authors.lastname: Miao
authors.forename: L
authors.initials: L
authors.lastname: Pan
authors.forename: J
authors.initials: J
authors.lastname: Shi