TY - JOUR
T1 - Electric field enhanced adsorption and diffusion of adatoms in MoS2 monolayer
AU - Shi, Wenwu
AU - Wang, Zhiguo
AU - Li, Zhijie
AU - Fu, Yong Qing
PY - 2016/11/1
Y1 - 2016/11/1
N2 - A new phenomenon, electric field enhanced adsorption and diffusion of lithium, magnesium and aluminum ions in a MoS2 monolayer, was investigated using density functional theory in this study. With the electric field increased from 0 to 0.8 V/Å, the adsorption energies of the Li, Mg and Al atoms in the MoS2 monolayer were decreased from −2.01 to −2.49 eV, from −0.80 to −1.28 eV, and −2.71 to −3.01 eV, respectively. The corresponding diffusion barriers were simultaneously decreased from 0.23 to 0.08 eV, from 0.15 to 0.10 eV, and 0.24 to 0.21 eV for the Li, Mg and Al ions, respectively. We concluded that the external electric field can increase the charging speed of rechargeable ion batteries based on the MoS2 anode materials.
AB - A new phenomenon, electric field enhanced adsorption and diffusion of lithium, magnesium and aluminum ions in a MoS2 monolayer, was investigated using density functional theory in this study. With the electric field increased from 0 to 0.8 V/Å, the adsorption energies of the Li, Mg and Al atoms in the MoS2 monolayer were decreased from −2.01 to −2.49 eV, from −0.80 to −1.28 eV, and −2.71 to −3.01 eV, respectively. The corresponding diffusion barriers were simultaneously decreased from 0.23 to 0.08 eV, from 0.15 to 0.10 eV, and 0.24 to 0.21 eV for the Li, Mg and Al ions, respectively. We concluded that the external electric field can increase the charging speed of rechargeable ion batteries based on the MoS2 anode materials.
KW - Monolayers
KW - ab initio calculations
KW - Diffusion
KW - Adsorption
UR - https://www.scopus.com/pages/publications/84993949235
U2 - 10.1016/j.matchemphys.2016.08.043
DO - 10.1016/j.matchemphys.2016.08.043
M3 - Article
SN - 0254-0584
VL - 183
SP - 392
EP - 397
JO - Materials Chemistry and Physics
JF - Materials Chemistry and Physics
ER -
