TY - JOUR
T1 - Enhancement of Adsorption and Diffusion of Lithium in Single-Walled Carbon Nanotubes by External Electric Field
AU - Shi, Wenwu
AU - Wang, Zhiguo
AU - Fu, Yong Qing
PY - 2016/11/9
Y1 - 2016/11/9
N2 - Effects of an external transverse electric field on adsorption and diffusion of Li atoms on the single-walled carbon nanotubes (CNTs) were investigated using density functional theory. Results showed that the adsorption energy was significantly enhanced by applying the electric field. As the external electric field was increased from 0.0 to 0.6 V/Å, the adsorption energies were decreased from -1.37 to -2.31 eV, -1.32 to -2.46 eV and -1.33 to -2.63 eV for the Li atoms adsorbed on (6,6), (8,8) and (10,10) CNTs, respectively. Meanwhile, the diffusion barriers of the Li atoms on the CNTs were also decreased as the external electric field was applied. When the external electric field was increased from 0.0 to 0.6 V/Å, the energy barriers were decreased from 0.42, 0.40 and 0.39 eV to 0.20, 0.17 and 0.15 eV for the Li diffusion in the (6,6), (8,8) and (10,10) CNTs, respectively. The results proved that an external electric field can be applied to enhance the adsorption and diffusion of Li atoms on the CNTs (used as the anode) for lithium ion batteries.
AB - Effects of an external transverse electric field on adsorption and diffusion of Li atoms on the single-walled carbon nanotubes (CNTs) were investigated using density functional theory. Results showed that the adsorption energy was significantly enhanced by applying the electric field. As the external electric field was increased from 0.0 to 0.6 V/Å, the adsorption energies were decreased from -1.37 to -2.31 eV, -1.32 to -2.46 eV and -1.33 to -2.63 eV for the Li atoms adsorbed on (6,6), (8,8) and (10,10) CNTs, respectively. Meanwhile, the diffusion barriers of the Li atoms on the CNTs were also decreased as the external electric field was applied. When the external electric field was increased from 0.0 to 0.6 V/Å, the energy barriers were decreased from 0.42, 0.40 and 0.39 eV to 0.20, 0.17 and 0.15 eV for the Li diffusion in the (6,6), (8,8) and (10,10) CNTs, respectively. The results proved that an external electric field can be applied to enhance the adsorption and diffusion of Li atoms on the CNTs (used as the anode) for lithium ion batteries.
KW - External transverse electric field
KW - Energy barrier
KW - Adsorption energy
KW - CNTs
U2 - 10.1007/s11051-016-3623-7
DO - 10.1007/s11051-016-3623-7
M3 - Article
VL - 18
SP - 325
JO - Journal of Nanoparticle Research
JF - Journal of Nanoparticle Research
SN - 1388-0764
IS - 11
ER -